N-(2,2-dimethoxyethyl)-3-(trifluoromethoxy)aniline;N-(2,2-dimethoxyethyl)-3,3,3-trifluoro-N-[3-(trifluoromethoxy)phenyl]propanamide;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetic acid;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetyl chloride;3-(trifluoromethoxy)aniline;6-(trifluoromethoxy)-1H-indole;trifluoromethyl 6-(trifluoromethoxy)indole-1-carboxylate

C74H57ClF27N7O19 — CID 158602268

IUPACN-(2,2-dimethoxyethyl)-3-(trifluoromethoxy)aniline;N-(2,2-dimethoxyethyl)-3,3,3-trifluoro-N-[3-(trifluoromethoxy)phenyl]propanamide;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetic acid;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetyl chloride;3-(trifluoromethoxy)aniline;6-(trifluoromethoxy)-1H-indole;trifluoromethyl 6-(trifluoromethoxy)indole-1-carboxylate
SMILESCOC(CN(C(=O)CC(F)(F)F)c1cccc(OC(F)(F)F)c1)OC.COC(CNc1cccc(OC(F)(F)F)c1)OC.FC(F)(F)Oc1ccc2cc[nH]c2c1.Nc1cccc(OC(F)(F)F)c1.O=C(Cl)C(=O)c1c[nH]c2cc(OC(F)(F)F)ccc12.O=C(O)C(=O)c1c[nH]c2cc(OC(F)(F)F)ccc12.O=C(OC(F)(F)F)n1ccc2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C14H15F6NO4.C11H5ClF3NO3.C11H5F6NO3.C11H6F3NO4.C11H14F3NO3.C9H6F3NO.C7H6F3NO/c1-23-12(24-2)8-21(11(22)7-13(15,16)17)9-4-3-5-10(6-9)25-14(18,19)20;12-10(18)9(17)7-4-16-8-3-5(1-2-6(7)8)19-11(13,14)15;12-10(13,14)20-7-2-1-6-3-4-18(8(6)5-7)9(19)21-11(15,16)17;12-11(13,14)19-5-1-2-6-7(9(16)10(17)18)4-15-8(6)3-5;1-16-10(17-2)7-15-8-4-3-5-9(6-8)18-11(12,13)14;10-9(11,12)14-7-2-1-6-3-4-13-8(6)5-7;8-7(9,10)12-6-3-1-2-5(11)4-6/h3-6,12H,7-8H2,1-2H3;1-4,16H;1-5H;1-4,15H,(H,17,18);3-6,10,15H,7H2,1-2H3;1-5,13H;1-4H,11H2
InChIKeyHVUAITMJJIDISW-UHFFFAOYSA-N
MW1896.70 g/mol
LogP20.73
Rot. Bonds22

About N-(2,2-dimethoxyethyl)-3-(trifluoromethoxy)aniline;N-(2,2-dimethoxyethyl)-3,3,3-trifluoro-N-[3-(trifluoromethoxy)phenyl]propanamide;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetic acid;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetyl chloride;3-(trifluoromethoxy)aniline;6-(trifluoromethoxy)-1H-indole;trifluoromethyl 6-(trifluoromethoxy)indole-1-carboxylate

N-(2,2-dimethoxyethyl)-3-(trifluoromethoxy)aniline;N-(2,2-dimethoxyethyl)-3,3,3-trifluoro-N-[3-(trifluoromethoxy)phenyl]propanamide;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetic acid;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetyl chloride;3-(trifluoromethoxy)aniline;6-(trifluoromethoxy)-1H-indole;trifluoromethyl 6-(trifluoromethoxy)indole-1-carboxylate (PubChem CID 158602268) has the molecular formula C74H57ClF27N7O19 and a molecular weight of 1896.70 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-3-(trifluoromethoxy)aniline;N-(2,2-dimethoxyethyl)-3,3,3-trifluoro-N-[3-(trifluoromethoxy)phenyl]propanamide;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetic acid;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetyl chloride;3-(trifluoromethoxy)aniline;6-(trifluoromethoxy)-1H-indole;trifluoromethyl 6-(trifluoromethoxy)indole-1-carboxylate.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-3-(trifluoromethoxy)aniline;N-(2,2-dimethoxyethyl)-3,3,3-trifluoro-N-[3-(trifluoromethoxy)phenyl]propanamide;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetic acid;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetyl chloride;3-(trifluoromethoxy)aniline;6-(trifluoromethoxy)-1H-indole;trifluoromethyl 6-(trifluoromethoxy)indole-1-carboxylate
PubChem CID158602268
Molecular FormulaC74H57ClF27N7O19
Molecular Weight1896.70 g/mol
Exact Mass1895.30
IUPAC NameN-(2,2-dimethoxyethyl)-3-(trifluoromethoxy)aniline;N-(2,2-dimethoxyethyl)-3,3,3-trifluoro-N-[3-(trifluoromethoxy)phenyl]propanamide;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetic acid;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetyl chloride;3-(trifluoromethoxy)aniline;6-(trifluoromethoxy)-1H-indole;trifluoromethyl 6-(trifluoromethoxy)indole-1-carboxylate
SMILESCOC(CN(C(=O)CC(F)(F)F)c1cccc(OC(F)(F)F)c1)OC.COC(CNc1cccc(OC(F)(F)F)c1)OC.FC(F)(F)Oc1ccc2cc[nH]c2c1.Nc1cccc(OC(F)(F)F)c1.O=C(Cl)C(=O)c1c[nH]c2cc(OC(F)(F)F)ccc12.O=C(O)C(=O)c1c[nH]c2cc(OC(F)(F)F)ccc12.O=C(OC(F)(F)F)n1ccc2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C14H15F6NO4.C11H5ClF3NO3.C11H5F6NO3.C11H6F3NO4.C11H14F3NO3.C9H6F3NO.C7H6F3NO/c1-23-12(24-2)8-21(11(22)7-13(15,16)17)9-4-3-5-10(6-9)25-14(18,19)20;12-10(18)9(17)7-4-16-8-3-5(1-2-6(7)8)19-11(13,14)15;12-10(13,14)20-7-2-1-6-3-4-18(8(6)5-7)9(19)21-11(15,16)17;12-11(13,14)19-5-1-2-6-7(9(16)10(17)18)4-15-8(6)3-5;1-16-10(17-2)7-15-8-4-3-5-9(6-8)18-11(12,13)14;10-9(11,12)14-7-2-1-6-3-4-13-8(6)5-7;8-7(9,10)12-6-3-1-2-5(11)4-6/h3-6,12H,7-8H2,1-2H3;1-4,16H;1-5H;1-4,15H,(H,17,18);3-6,10,15H,7H2,1-2H3;1-5,13H;1-4H,11H2
InChIKeyHVUAITMJJIDISW-UHFFFAOYSA-N
XLogP20.73
TPSA327.00 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001896.70
LogP ≤ 520.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-(2,2-dimethoxyethyl)-3-(trifluoromethoxy)aniline;N-(2,2-dimethoxyethyl)-3,3,3-trifluoro-N-[3-(trifluoromethoxy)phenyl]propanamide;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetic acid;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetyl chloride;3-(trifluoromethoxy)aniline;6-(trifluoromethoxy)-1H-indole;trifluoromethyl 6-(trifluoromethoxy)indole-1-carboxylate with MolForge

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Related Compounds

ethyl N-[6-fluoro-2-iodo-3-(trifluoromethoxy)phenyl]carbamate;ethyl N-[2-fluoro-5-(trifluoromethoxy)phenyl]carbamate;ethyl N-[6-fluoro-3-(trifluoromethoxy)-2-(2-trimethylsilylethynyl)phenyl]carbamate;7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole;7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carboxylic acid;2-fluoro-5-(trifluoromethoxy)aniline;7-fluoro-4-(trifluoromethoxy)-1H-indole;2,2,2-trifluoro-1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]ethanone
CID 160659864
N,N-diethylethanamine;ethanol;ethyl 2-(6-methoxy-1H-indol-3-yl)-2-oxoacetate;2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl chloride
CID 157056360
1-benzyl-6-cyclopentyloxy-N-[(3,4-difluorophenyl)methyl]-2-propan-2-ylindole-3-carboxamide;1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-methoxy-2-propan-2-ylindole-3-carboxamide;1-benzyl-6-methoxy-2-propan-2-ylindole;1-benzyl-6-methoxy-2-propan-2-ylindole-3-carboxylic acid;carbanide;chloroethane;ethanol;methyl 1-benzyl-6-methoxyindole-2-carboxylate;methyl 6-methoxy-1H-indole-2-carboxylate;palladium;phenylmethanamine
CID 158777659
5-fluoro-6-phenylmethoxy-1H-indole;5-fluoro-6-phenylmethoxy-1H-indole-2-carboxylic acid;2-(5-fluoro-6-phenylmethoxy-1H-indol-3-yl)-N,N-dimethylethanamine;2-(5-fluoro-6-phenylmethoxy-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide;methyl 5-fluoro-6-phenylmethoxy-1H-indole-2-carboxylate
CID 159158854
1-acetyl-6-methoxy-2H-indol-3-one;1-(2-amino-4-methoxyphenyl)-2-chloroethanone;N-[2-(2-chloroacetyl)-5-methoxyphenyl]acetamide;3-methoxyaniline;methyl 2-(1-acetyl-6-hydroxyindol-3-yl)acetate;methyl 2-(1-acetyl-6-methoxyindol-3-yl)acetate
CID 159434827
2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl chloride;2-morpholin-4-ylethyl 2-(6-methoxy-1H-indol-3-yl)-2-oxoacetate
CID 160038574
1-(6-hydroxy-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-(4-methylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)ethane-1,2-dione;2-oxo-2-(6-phenylmethoxy-1H-indol-3-yl)acetyl chloride
CID 160863476
1-(6-hydroxy-1H-indol-3-yl)-2-morpholin-4-ylethane-1,2-dione;1-morpholin-4-yl-2-(6-phenylmethoxy-1H-indol-3-yl)ethane-1,2-dione;2-oxo-2-(6-phenylmethoxy-1H-indol-3-yl)acetyl chloride
CID 161143061
[3-acetyl-1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(1-benzyl-6-phenylperoxysulfanyloxyindol-3-yl)ethanone;[1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(6-hydroxy-1H-indol-3-yl)ethanone;1-(6-phenylperoxysulfanyloxy-1H-indol-3-yl)ethanone
CID 161480824
tert-butyl 4-[2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;2-(6-methoxy-1H-indol-3-yl)-2-oxoacetyl chloride;1-(6-methoxy-1H-indol-3-yl)-2-piperidin-1-ylethane-1,2-dione
CID 161925172
(3S)-3-amino-4-(6-hydroxy-1H-indol-3-yl)butan-2-one;tert-butyl 3-formyl-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole-3-carbaldehyde
CID 163440560
(2S)-2-amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid;tert-butyl 3-formyl-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]-6-phenylmethoxyindole-1-carboxylate;tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-6-phenylmethoxyindole-1-carboxylate;6-phenylmethoxy-1H-indole-3-carbaldehyde
CID 163917562

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-3-(trifluoromethoxy)aniline;N-(2,2-dimethoxyethyl)-3,3,3-trifluoro-N-[3-(trifluoromethoxy)phenyl]propanamide;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetic acid;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetyl chloride;3-(trifluoromethoxy)aniline;6-(trifluoromethoxy)-1H-indole;trifluoromethyl 6-(trifluoromethoxy)indole-1-carboxylate?
The IUPAC name of N-(2,2-dimethoxyethyl)-3-(trifluoromethoxy)aniline;N-(2,2-dimethoxyethyl)-3,3,3-trifluoro-N-[3-(trifluoromethoxy)phenyl]propanamide;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetic acid;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetyl chloride;3-(trifluoromethoxy)aniline;6-(trifluoromethoxy)-1H-indole;trifluoromethyl 6-(trifluoromethoxy)indole-1-carboxylate (CID 158602268) is N-(2,2-dimethoxyethyl)-3-(trifluoromethoxy)aniline;N-(2,2-dimethoxyethyl)-3,3,3-trifluoro-N-[3-(trifluoromethoxy)phenyl]propanamide;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetic acid;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetyl chloride;3-(trifluoromethoxy)aniline;6-(trifluoromethoxy)-1H-indole;trifluoromethyl 6-(trifluoromethoxy)indole-1-carboxylate.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-3-(trifluoromethoxy)aniline;N-(2,2-dimethoxyethyl)-3,3,3-trifluoro-N-[3-(trifluoromethoxy)phenyl]propanamide;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetic acid;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetyl chloride;3-(trifluoromethoxy)aniline;6-(trifluoromethoxy)-1H-indole;trifluoromethyl 6-(trifluoromethoxy)indole-1-carboxylate?
The canonical SMILES for N-(2,2-dimethoxyethyl)-3-(trifluoromethoxy)aniline;N-(2,2-dimethoxyethyl)-3,3,3-trifluoro-N-[3-(trifluoromethoxy)phenyl]propanamide;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetic acid;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetyl chloride;3-(trifluoromethoxy)aniline;6-(trifluoromethoxy)-1H-indole;trifluoromethyl 6-(trifluoromethoxy)indole-1-carboxylate is COC(CN(C(=O)CC(F)(F)F)c1cccc(OC(F)(F)F)c1)OC.COC(CNc1cccc(OC(F)(F)F)c1)OC.FC(F)(F)Oc1ccc2cc[nH]c2c1.Nc1cccc(OC(F)(F)F)c1.O=C(Cl)C(=O)c1c[nH]c2cc(OC(F)(F)F)ccc12.O=C(O)C(=O)c1c[nH]c2cc(OC(F)(F)F)ccc12.O=C(OC(F)(F)F)n1ccc2ccc(OC(F)(F)F)cc21.
What is the InChIKey of N-(2,2-dimethoxyethyl)-3-(trifluoromethoxy)aniline;N-(2,2-dimethoxyethyl)-3,3,3-trifluoro-N-[3-(trifluoromethoxy)phenyl]propanamide;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetic acid;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetyl chloride;3-(trifluoromethoxy)aniline;6-(trifluoromethoxy)-1H-indole;trifluoromethyl 6-(trifluoromethoxy)indole-1-carboxylate?
The InChIKey is HVUAITMJJIDISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F6NO4.C11H5ClF3NO3.C11H5F6NO3.C11H6F3NO4.C11H14F3NO3.C9H6F3NO.C7H6F3NO/c1-23-12(24-2)8-21(11(22)7-13(15,16)17)9-4-3-5-10(6-9)25-14(18,19)20;12-10(18)9(17)7-4-16-8-3-5(1-2-6(7)8)19-11(13,14)15;12-10(13,14)20-7-2-1-6-3-4-18(8(6)5-7)9(19)21-11(15,16)17;12-11(13,14)19-5-1-2-6-7(9(16)10(17)18)4-15-8(6)3-5;1-16-10(17-2)7-15-8-4-3-5-9(6-8)18-11(12,13)14;10-9(11,12)14-7-2-1-6-3-4-13-8(6)5-7;8-7(9,10)12-6-3-1-2-5(11)4-6/h3-6,12H,7-8H2,1-2H3;1-4,16H;1-5H;1-4,15H,(H,17,18);3-6,10,15H,7H2,1-2H3;1-5,13H;1-4H,11H2.
What are the key properties of N-(2,2-dimethoxyethyl)-3-(trifluoromethoxy)aniline;N-(2,2-dimethoxyethyl)-3,3,3-trifluoro-N-[3-(trifluoromethoxy)phenyl]propanamide;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetic acid;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetyl chloride;3-(trifluoromethoxy)aniline;6-(trifluoromethoxy)-1H-indole;trifluoromethyl 6-(trifluoromethoxy)indole-1-carboxylate?
N-(2,2-dimethoxyethyl)-3-(trifluoromethoxy)aniline;N-(2,2-dimethoxyethyl)-3,3,3-trifluoro-N-[3-(trifluoromethoxy)phenyl]propanamide;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetic acid;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetyl chloride;3-(trifluoromethoxy)aniline;6-(trifluoromethoxy)-1H-indole;trifluoromethyl 6-(trifluoromethoxy)indole-1-carboxylate has a molecular weight of 1896.70 g/mol, XLogP of 20.73, 22 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-3-(trifluoromethoxy)aniline;N-(2,2-dimethoxyethyl)-3,3,3-trifluoro-N-[3-(trifluoromethoxy)phenyl]propanamide;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetic acid;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetyl chloride;3-(trifluoromethoxy)aniline;6-(trifluoromethoxy)-1H-indole;trifluoromethyl 6-(trifluoromethoxy)indole-1-carboxylate is sourced from PubChem (CID 158602268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).