6-[[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]methyl]-1-benzofuran-2-carboxylic acid

C17H10ClF4NO3 — CID 118452489

IUPAC6-[[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(CNc3cc(Cl)c(F)c(C(F)(F)F)c3)cc2o1
InChIInChI=1S/C17H10ClF4NO3/c18-12-6-10(5-11(15(12)19)17(20,21)22)23-7-8-1-2-9-4-14(16(24)25)26-13(9)3-8/h1-6,23H,7H2,(H,24,25)
InChIKeyGUSXZNUTTQWJLX-UHFFFAOYSA-N
MW387.72 g/mol
LogP5.55
Rot. Bonds4

About 6-[[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]methyl]-1-benzofuran-2-carboxylic acid

6-[[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 118452489) has the molecular formula C17H10ClF4NO3 and a molecular weight of 387.72 g/mol. Its IUPAC name is 6-[[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name6-[[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]methyl]-1-benzofuran-2-carboxylic acid
PubChem CID118452489
Molecular FormulaC17H10ClF4NO3
Molecular Weight387.72 g/mol
Exact Mass387.03
IUPAC Name6-[[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(CNc3cc(Cl)c(F)c(C(F)(F)F)c3)cc2o1
InChIInChI=1S/C17H10ClF4NO3/c18-12-6-10(5-11(15(12)19)17(20,21)22)23-7-8-1-2-9-4-14(16(24)25)26-13(9)3-8/h1-6,23H,7H2,(H,24,25)
InChIKeyGUSXZNUTTQWJLX-UHFFFAOYSA-N
XLogP5.55
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.72
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3,5-dichloro-4-fluoroanilino)methyl]phenyl]acetic acid
CID 107575639
6-[2-[4-(2,2,2-trifluoroacetyl)phenyl]ethyl]-1-benzofuran-2-carboxylic acid
CID 159071630
5-[(4-methylanilino)methyl]-1-benzofuran-2-carboxylic acid
CID 103234858
N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 63454905
4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 63645341
4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-fluorophenol
CID 107685350
3,5-dichloro-4-fluoro-N-[(4-methylphenyl)methyl]aniline
CID 107572672
6-chloro-N-[[2-(2H-tetrazol-5-yl)-1-benzofuran-6-yl]methyl]-5-(trifluoromethyl)pyridin-3-amine
CID 118452445
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410
4-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid
CID 62531732
5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid
CID 116699158
5-[(3,4-difluorophenyl)methylamino]furan-2-carboxylic acid
CID 62206208

Frequently Asked Questions

What is the IUPAC name of 6-[[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 6-[[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]methyl]-1-benzofuran-2-carboxylic acid (CID 118452489) is 6-[[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 6-[[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 6-[[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]methyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2ccc(CNc3cc(Cl)c(F)c(C(F)(F)F)c3)cc2o1.
What is the InChIKey of 6-[[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is GUSXZNUTTQWJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF4NO3/c18-12-6-10(5-11(15(12)19)17(20,21)22)23-7-8-1-2-9-4-14(16(24)25)26-13(9)3-8/h1-6,23H,7H2,(H,24,25).
What are the key properties of 6-[[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]methyl]-1-benzofuran-2-carboxylic acid?
6-[[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 387.72 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 118452489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).