2-[4-[2-chloro-4-[2-(trifluoromethyl)phenyl]anilino]anilino]benzoic acid

C26H18ClF3N2O2 — CID 155134025

IUPAC2-[4-[2-chloro-4-[2-(trifluoromethyl)phenyl]anilino]anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(Nc2ccc(-c3ccccc3C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C26H18ClF3N2O2/c27-22-15-16(19-5-1-3-7-21(19)26(28,29)30)9-14-24(22)32-18-12-10-17(11-13-18)31-23-8-4-2-6-20(23)25(33)34/h1-15,31-32H,(H,33,34)
InChIKeyPFKTVGBUHHKYBL-UHFFFAOYSA-N
MW482.89 g/mol
LogP8.21
Rot. Bonds6

About 2-[4-[2-chloro-4-[2-(trifluoromethyl)phenyl]anilino]anilino]benzoic acid

2-[4-[2-chloro-4-[2-(trifluoromethyl)phenyl]anilino]anilino]benzoic acid (PubChem CID 155134025) has the molecular formula C26H18ClF3N2O2 and a molecular weight of 482.89 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-[2-(trifluoromethyl)phenyl]anilino]anilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-chloro-4-[2-(trifluoromethyl)phenyl]anilino]anilino]benzoic acid
PubChem CID155134025
Molecular FormulaC26H18ClF3N2O2
Molecular Weight482.89 g/mol
Exact Mass482.10
IUPAC Name2-[4-[2-chloro-4-[2-(trifluoromethyl)phenyl]anilino]anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(Nc2ccc(-c3ccccc3C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C26H18ClF3N2O2/c27-22-15-16(19-5-1-3-7-21(19)26(28,29)30)9-14-24(22)32-18-12-10-17(11-13-18)31-23-8-4-2-6-20(23)25(33)34/h1-15,31-32H,(H,33,34)
InChIKeyPFKTVGBUHHKYBL-UHFFFAOYSA-N
XLogP8.21
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.89
LogP ≤ 58.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-[2-(trifluoromethyl)anilino]benzoic acid
CID 63500586
2-[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 134625865
methyl 2-[4-[2-chloro-4-(2-propan-2-ylphenyl)anilino]anilino]benzoate
CID 155133609
2-anilinobenzoic acid;N-phenylaniline
CID 68732454
2-(4-hydroxyanilino)benzoic acid
CID 11593806
2-[2-nitro-3-(trifluoromethyl)anilino]benzoic acid
CID 45117712
2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;hydrochloride
CID 70546974
2-[4-[2-(2,4-dichlorophenyl)ethyl]anilino]benzoic acid
CID 22269755
sodium;hydride;2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
CID 173418480
2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;dihydrate;hydrochloride
CID 70546379
2-[3-(2-carboxyanilino)anilino]benzoic acid
CID 21179580
2-chloro-4-[2-(trifluoromethyl)phenyl]benzenesulfonyl chloride
CID 165350148

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-[2-(trifluoromethyl)phenyl]anilino]anilino]benzoic acid?
The IUPAC name of 2-[4-[2-chloro-4-[2-(trifluoromethyl)phenyl]anilino]anilino]benzoic acid (CID 155134025) is 2-[4-[2-chloro-4-[2-(trifluoromethyl)phenyl]anilino]anilino]benzoic acid.
What is the SMILES notation for 2-[4-[2-chloro-4-[2-(trifluoromethyl)phenyl]anilino]anilino]benzoic acid?
The canonical SMILES for 2-[4-[2-chloro-4-[2-(trifluoromethyl)phenyl]anilino]anilino]benzoic acid is O=C(O)c1ccccc1Nc1ccc(Nc2ccc(-c3ccccc3C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 2-[4-[2-chloro-4-[2-(trifluoromethyl)phenyl]anilino]anilino]benzoic acid?
The InChIKey is PFKTVGBUHHKYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3N2O2/c27-22-15-16(19-5-1-3-7-21(19)26(28,29)30)9-14-24(22)32-18-12-10-17(11-13-18)31-23-8-4-2-6-20(23)25(33)34/h1-15,31-32H,(H,33,34).
What are the key properties of 2-[4-[2-chloro-4-[2-(trifluoromethyl)phenyl]anilino]anilino]benzoic acid?
2-[4-[2-chloro-4-[2-(trifluoromethyl)phenyl]anilino]anilino]benzoic acid has a molecular weight of 482.89 g/mol, XLogP of 8.21, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-4-[2-(trifluoromethyl)phenyl]anilino]anilino]benzoic acid is sourced from PubChem (CID 155134025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).