1-(1-isocyanatoethyl)-2-methoxy-4-(trifluoromethyl)benzene;2-methoxy-4-(trifluoromethyl)benzaldehyde;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methoxy-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate

C71H73F18N5O14 — CID 164987699

IUPAC1-(1-isocyanatoethyl)-2-methoxy-4-(trifluoromethyl)benzene;2-methoxy-4-(trifluoromethyl)benzaldehyde;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methoxy-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate
SMILESCOc1cc(C(F)(F)F)ccc1C(C)=O.COc1cc(C(F)(F)F)ccc1C(C)N.COc1cc(C(F)(F)F)ccc1C(C)N=C=O.COc1cc(C(F)(F)F)ccc1C(C)NC(=O)OC(Cc1ncccn1)C(=O)OC(C)C.COc1cc(C(F)(F)F)ccc1C(C)O.COc1cc(C(F)(F)F)ccc1C=O
InChIInChI=1S/C21H24F3N3O5.C11H10F3NO2.C10H12F3NO.C10H11F3O2.C10H9F3O2.C9H7F3O2/c1-12(2)31-19(28)17(11-18-25-8-5-9-26-18)32-20(29)27-13(3)15-7-6-14(21(22,23)24)10-16(15)30-4;1-7(15-6-16)9-4-3-8(11(12,13)14)5-10(9)17-2;3*1-6(14)8-4-3-7(10(11,12)13)5-9(8)15-2;1-14-8-4-7(9(10,11)12)3-2-6(8)5-13/h5-10,12-13,17H,11H2,1-4H3,(H,27,29);3-5,7H,1-2H3;3-6H,14H2,1-2H3;3-6,14H,1-2H3;3-5H,1-2H3;2-5H,1H3
InChIKeyGJWJTKHUQGJIIZ-UHFFFAOYSA-N
MW1562.35 g/mol
LogP17.91
Rot. Bonds19

About 1-(1-isocyanatoethyl)-2-methoxy-4-(trifluoromethyl)benzene;2-methoxy-4-(trifluoromethyl)benzaldehyde;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methoxy-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate

1-(1-isocyanatoethyl)-2-methoxy-4-(trifluoromethyl)benzene;2-methoxy-4-(trifluoromethyl)benzaldehyde;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methoxy-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate (PubChem CID 164987699) has the molecular formula C71H73F18N5O14 and a molecular weight of 1562.35 g/mol. Its IUPAC name is 1-(1-isocyanatoethyl)-2-methoxy-4-(trifluoromethyl)benzene;2-methoxy-4-(trifluoromethyl)benzaldehyde;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methoxy-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate.

Molecular Properties

Compound Name1-(1-isocyanatoethyl)-2-methoxy-4-(trifluoromethyl)benzene;2-methoxy-4-(trifluoromethyl)benzaldehyde;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methoxy-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate
PubChem CID164987699
Molecular FormulaC71H73F18N5O14
Molecular Weight1562.35 g/mol
Exact Mass1561.49
IUPAC Name1-(1-isocyanatoethyl)-2-methoxy-4-(trifluoromethyl)benzene;2-methoxy-4-(trifluoromethyl)benzaldehyde;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methoxy-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate
SMILESCOc1cc(C(F)(F)F)ccc1C(C)=O.COc1cc(C(F)(F)F)ccc1C(C)N.COc1cc(C(F)(F)F)ccc1C(C)N=C=O.COc1cc(C(F)(F)F)ccc1C(C)NC(=O)OC(Cc1ncccn1)C(=O)OC(C)C.COc1cc(C(F)(F)F)ccc1C(C)O.COc1cc(C(F)(F)F)ccc1C=O
InChIInChI=1S/C21H24F3N3O5.C11H10F3NO2.C10H12F3NO.C10H11F3O2.C10H9F3O2.C9H7F3O2/c1-12(2)31-19(28)17(11-18-25-8-5-9-26-18)32-20(29)27-13(3)15-7-6-14(21(22,23)24)10-16(15)30-4;1-7(15-6-16)9-4-3-8(11(12,13)14)5-10(9)17-2;3*1-6(14)8-4-3-7(10(11,12)13)5-9(8)15-2;1-14-8-4-7(9(10,11)12)3-2-6(8)5-13/h5-10,12-13,17H,11H2,1-4H3,(H,27,29);3-5,7H,1-2H3;3-6H,14H2,1-2H3;3-6,14H,1-2H3;3-5H,1-2H3;2-5H,1H3
InChIKeyGJWJTKHUQGJIIZ-UHFFFAOYSA-N
XLogP17.91
TPSA255.61 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001562.35
LogP ≤ 517.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-(1-isocyanatoethyl)-2-methoxy-4-(trifluoromethyl)benzene;2-methoxy-4-(trifluoromethyl)benzaldehyde;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methoxy-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate with MolForge

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Related Compounds

methyl 2-methyl-2-[4-[2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]propanoate;methyl 3-[2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]benzoate;methyl 2-[4-[2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]propanoate;2-trimethylsilylethyl N-[2-pyrimidin-2-yl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamate
CID 158714550
methane;methyl 2-methyl-2-[4-[2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]propanoate;methyl 3-[2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]benzoate;methyl 2-[4-[2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]propanoate;2-trimethylsilylethyl N-[2-pyrimidin-2-yl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamate
CID 160851280
1-(1-Isocyanatobutyl)-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[1-[4-(trifluoromethyl)phenyl]butylcarbamoyloxy]propanoate;4-(trifluoromethyl)benzaldehyde;1-[4-(trifluoromethyl)phenyl]butan-1-amine;1-[4-(trifluoromethyl)phenyl]butan-1-ol;1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 165017459
N-[(1S,2S)-2-[(4-fluorophenoxy)methyl]cyclopentyl]-2-methoxy-6-pyrimidin-2-ylbenzamide;2-methoxy-6-pyrimidin-2-ylbenzoic acid
CID 164034107

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatoethyl)-2-methoxy-4-(trifluoromethyl)benzene;2-methoxy-4-(trifluoromethyl)benzaldehyde;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methoxy-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate?
The IUPAC name of 1-(1-isocyanatoethyl)-2-methoxy-4-(trifluoromethyl)benzene;2-methoxy-4-(trifluoromethyl)benzaldehyde;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methoxy-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate (CID 164987699) is 1-(1-isocyanatoethyl)-2-methoxy-4-(trifluoromethyl)benzene;2-methoxy-4-(trifluoromethyl)benzaldehyde;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methoxy-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate.
What is the SMILES notation for 1-(1-isocyanatoethyl)-2-methoxy-4-(trifluoromethyl)benzene;2-methoxy-4-(trifluoromethyl)benzaldehyde;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methoxy-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate?
The canonical SMILES for 1-(1-isocyanatoethyl)-2-methoxy-4-(trifluoromethyl)benzene;2-methoxy-4-(trifluoromethyl)benzaldehyde;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methoxy-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate is COc1cc(C(F)(F)F)ccc1C(C)=O.COc1cc(C(F)(F)F)ccc1C(C)N.COc1cc(C(F)(F)F)ccc1C(C)N=C=O.COc1cc(C(F)(F)F)ccc1C(C)NC(=O)OC(Cc1ncccn1)C(=O)OC(C)C.COc1cc(C(F)(F)F)ccc1C(C)O.COc1cc(C(F)(F)F)ccc1C=O.
What is the InChIKey of 1-(1-isocyanatoethyl)-2-methoxy-4-(trifluoromethyl)benzene;2-methoxy-4-(trifluoromethyl)benzaldehyde;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methoxy-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate?
The InChIKey is GJWJTKHUQGJIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O5.C11H10F3NO2.C10H12F3NO.C10H11F3O2.C10H9F3O2.C9H7F3O2/c1-12(2)31-19(28)17(11-18-25-8-5-9-26-18)32-20(29)27-13(3)15-7-6-14(21(22,23)24)10-16(15)30-4;1-7(15-6-16)9-4-3-8(11(12,13)14)5-10(9)17-2;3*1-6(14)8-4-3-7(10(11,12)13)5-9(8)15-2;1-14-8-4-7(9(10,11)12)3-2-6(8)5-13/h5-10,12-13,17H,11H2,1-4H3,(H,27,29);3-5,7H,1-2H3;3-6H,14H2,1-2H3;3-6,14H,1-2H3;3-5H,1-2H3;2-5H,1H3.
What are the key properties of 1-(1-isocyanatoethyl)-2-methoxy-4-(trifluoromethyl)benzene;2-methoxy-4-(trifluoromethyl)benzaldehyde;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methoxy-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate?
1-(1-isocyanatoethyl)-2-methoxy-4-(trifluoromethyl)benzene;2-methoxy-4-(trifluoromethyl)benzaldehyde;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methoxy-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate has a molecular weight of 1562.35 g/mol, XLogP of 17.91, 19 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatoethyl)-2-methoxy-4-(trifluoromethyl)benzene;2-methoxy-4-(trifluoromethyl)benzaldehyde;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanamine;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol;1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanone;propan-2-yl 2-[1-[2-methoxy-4-(trifluoromethyl)phenyl]ethylcarbamoyloxy]-3-pyrimidin-2-ylpropanoate is sourced from PubChem (CID 164987699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).