2-chloro-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-4-(trifluoromethyl)aniline;3-[2-[2-(2-methoxyethoxy)-4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]-1-(1-methylimidazo[4,5-c]pyridin-6-yl)butan-1-one

C51H49ClF12N8O11S — CID 158879087

IUPAC2-chloro-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-4-(trifluoromethyl)aniline;3-[2-[2-(2-methoxyethoxy)-4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]-1-(1-methylimidazo[4,5-c]pyridin-6-yl)butan-1-one
SMILESCOCCOc1cc(C(F)(F)F)ccc1N.COCCOc1cc(C(F)(F)F)ccc1Nc1ncc(C(C)CC(=O)c2cc3c(cn2)ncn3C)s1.COCCOc1cc(C(F)(F)F)ccc1[N+](=O)[O-].O=[N+]([O-])c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C24H24F3N5O3S.C10H10F3NO4.C10H12F3NO2.C7H3ClF3NO2/c1-14(8-20(33)17-10-19-18(11-28-17)30-13-32(19)2)22-12-29-23(36-22)31-16-5-4-15(24(25,26)27)9-21(16)35-7-6-34-3;1-17-4-5-18-9-6-7(10(11,12)13)2-3-8(9)14(15)16;1-15-4-5-16-9-6-7(10(11,12)13)2-3-8(9)14;8-5-3-4(7(9,10)11)1-2-6(5)12(13)14/h4-5,9-14H,6-8H2,1-3H3,(H,29,31);2-3,6H,4-5H2,1H3;2-3,6H,4-5,14H2,1H3;1-3H
InChIKeyJCUQYCAWEJRTCW-UHFFFAOYSA-N
MW1245.49 g/mol
LogP13.81
Rot. Bonds20

About 2-chloro-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-4-(trifluoromethyl)aniline;3-[2-[2-(2-methoxyethoxy)-4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]-1-(1-methylimidazo[4,5-c]pyridin-6-yl)butan-1-one

2-chloro-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-4-(trifluoromethyl)aniline;3-[2-[2-(2-methoxyethoxy)-4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]-1-(1-methylimidazo[4,5-c]pyridin-6-yl)butan-1-one (PubChem CID 158879087) has the molecular formula C51H49ClF12N8O11S and a molecular weight of 1245.49 g/mol. Its IUPAC name is 2-chloro-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-4-(trifluoromethyl)aniline;3-[2-[2-(2-methoxyethoxy)-4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]-1-(1-methylimidazo[4,5-c]pyridin-6-yl)butan-1-one.

Molecular Properties

Compound Name2-chloro-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-4-(trifluoromethyl)aniline;3-[2-[2-(2-methoxyethoxy)-4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]-1-(1-methylimidazo[4,5-c]pyridin-6-yl)butan-1-one
PubChem CID158879087
Molecular FormulaC51H49ClF12N8O11S
Molecular Weight1245.49 g/mol
Exact Mass1244.27
IUPAC Name2-chloro-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-4-(trifluoromethyl)aniline;3-[2-[2-(2-methoxyethoxy)-4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]-1-(1-methylimidazo[4,5-c]pyridin-6-yl)butan-1-one
SMILESCOCCOc1cc(C(F)(F)F)ccc1N.COCCOc1cc(C(F)(F)F)ccc1Nc1ncc(C(C)CC(=O)c2cc3c(cn2)ncn3C)s1.COCCOc1cc(C(F)(F)F)ccc1[N+](=O)[O-].O=[N+]([O-])c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C24H24F3N5O3S.C10H10F3NO4.C10H12F3NO2.C7H3ClF3NO2/c1-14(8-20(33)17-10-19-18(11-28-17)30-13-32(19)2)22-12-29-23(36-22)31-16-5-4-15(24(25,26)27)9-21(16)35-7-6-34-3;1-17-4-5-18-9-6-7(10(11,12)13)2-3-8(9)14(15)16;1-15-4-5-16-9-6-7(10(11,12)13)2-3-8(9)14;8-5-3-4(7(9,10)11)1-2-6(5)12(13)14/h4-5,9-14H,6-8H2,1-3H3,(H,29,31);2-3,6H,4-5H2,1H3;2-3,6H,4-5,14H2,1H3;1-3H
InChIKeyJCUQYCAWEJRTCW-UHFFFAOYSA-N
XLogP13.81
TPSA240.38 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001245.49
LogP ≤ 513.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-4-(trifluoromethyl)aniline;3-[2-[2-(2-methoxyethoxy)-4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]-1-(1-methylimidazo[4,5-c]pyridin-6-yl)butan-1-one with MolForge

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Related Compounds

methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate
CID 80571913
methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoate
CID 20554021
1-(2-methylsulfonylethyl)-N-[(1R)-1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide
CID 88575129
1-(6-pyridin-3-ylpyrimidin-4-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one
CID 158574460
methyl 6-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-4-methyl-3,6-dioxohexanoate
CID 70402706
N-[1-[2-(3-tert-butylanilino)-1,3-thiazol-5-yl]ethyl]-1-methylimidazo[4,5-c]pyridine-6-carboxamide
CID 89051119
2-imidazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate
CID 70533697
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide
CID 8801965
2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoic acid
CID 70512202
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methylpyrazine-2-carboxamide
CID 17439153
ethyl N-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethyl]carbamate
CID 54531452

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-4-(trifluoromethyl)aniline;3-[2-[2-(2-methoxyethoxy)-4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]-1-(1-methylimidazo[4,5-c]pyridin-6-yl)butan-1-one?
The IUPAC name of 2-chloro-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-4-(trifluoromethyl)aniline;3-[2-[2-(2-methoxyethoxy)-4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]-1-(1-methylimidazo[4,5-c]pyridin-6-yl)butan-1-one (CID 158879087) is 2-chloro-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-4-(trifluoromethyl)aniline;3-[2-[2-(2-methoxyethoxy)-4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]-1-(1-methylimidazo[4,5-c]pyridin-6-yl)butan-1-one.
What is the SMILES notation for 2-chloro-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-4-(trifluoromethyl)aniline;3-[2-[2-(2-methoxyethoxy)-4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]-1-(1-methylimidazo[4,5-c]pyridin-6-yl)butan-1-one?
The canonical SMILES for 2-chloro-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-4-(trifluoromethyl)aniline;3-[2-[2-(2-methoxyethoxy)-4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]-1-(1-methylimidazo[4,5-c]pyridin-6-yl)butan-1-one is COCCOc1cc(C(F)(F)F)ccc1N.COCCOc1cc(C(F)(F)F)ccc1Nc1ncc(C(C)CC(=O)c2cc3c(cn2)ncn3C)s1.COCCOc1cc(C(F)(F)F)ccc1[N+](=O)[O-].O=[N+]([O-])c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-4-(trifluoromethyl)aniline;3-[2-[2-(2-methoxyethoxy)-4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]-1-(1-methylimidazo[4,5-c]pyridin-6-yl)butan-1-one?
The InChIKey is JCUQYCAWEJRTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O3S.C10H10F3NO4.C10H12F3NO2.C7H3ClF3NO2/c1-14(8-20(33)17-10-19-18(11-28-17)30-13-32(19)2)22-12-29-23(36-22)31-16-5-4-15(24(25,26)27)9-21(16)35-7-6-34-3;1-17-4-5-18-9-6-7(10(11,12)13)2-3-8(9)14(15)16;1-15-4-5-16-9-6-7(10(11,12)13)2-3-8(9)14;8-5-3-4(7(9,10)11)1-2-6(5)12(13)14/h4-5,9-14H,6-8H2,1-3H3,(H,29,31);2-3,6H,4-5H2,1H3;2-3,6H,4-5,14H2,1H3;1-3H.
What are the key properties of 2-chloro-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-4-(trifluoromethyl)aniline;3-[2-[2-(2-methoxyethoxy)-4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]-1-(1-methylimidazo[4,5-c]pyridin-6-yl)butan-1-one?
2-chloro-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-4-(trifluoromethyl)aniline;3-[2-[2-(2-methoxyethoxy)-4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]-1-(1-methylimidazo[4,5-c]pyridin-6-yl)butan-1-one has a molecular weight of 1245.49 g/mol, XLogP of 13.81, 20 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-1-nitro-4-(trifluoromethyl)benzene;2-(2-methoxyethoxy)-4-(trifluoromethyl)aniline;3-[2-[2-(2-methoxyethoxy)-4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]-1-(1-methylimidazo[4,5-c]pyridin-6-yl)butan-1-one is sourced from PubChem (CID 158879087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).