3-[[6-chloro-7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid

C17H10ClF3N2O2 — CID 66487385

IUPAC3-[[6-chloro-7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ccnc3cc(C(F)(F)F)c(Cl)cc23)c1
InChIInChI=1S/C17H10ClF3N2O2/c18-13-7-11-14(23-10-3-1-2-9(6-10)16(24)25)4-5-22-15(11)8-12(13)17(19,20)21/h1-8H,(H,22,23)(H,24,25)
InChIKeySAWUDFFRMZYQCQ-UHFFFAOYSA-N
MW366.73 g/mol
LogP5.35
Rot. Bonds3

About 3-[[6-chloro-7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid

3-[[6-chloro-7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid (PubChem CID 66487385) has the molecular formula C17H10ClF3N2O2 and a molecular weight of 366.73 g/mol. Its IUPAC name is 3-[[6-chloro-7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[6-chloro-7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
PubChem CID66487385
Molecular FormulaC17H10ClF3N2O2
Molecular Weight366.73 g/mol
Exact Mass366.04
IUPAC Name3-[[6-chloro-7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ccnc3cc(C(F)(F)F)c(Cl)cc23)c1
InChIInChI=1S/C17H10ClF3N2O2/c18-13-7-11-14(23-10-3-1-2-9(6-10)16(24)25)4-5-22-15(11)8-12(13)17(19,20)21/h1-8H,(H,22,23)(H,24,25)
InChIKeySAWUDFFRMZYQCQ-UHFFFAOYSA-N
XLogP5.35
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.73
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[6-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
CID 46397739
3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)benzoic acid
CID 58086793
3-[(6,8-difluoroquinolin-4-yl)amino]benzoic acid
CID 46397774
3-[(2-chloro-3-pyridinyl)amino]benzoic acid
CID 71564651
N-propan-2-yl-3-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzamide
CID 164852738
6-chloro-7-(trifluoromethyl)quinolin-4-amine
CID 66487332
3-[(8-ethoxyquinolin-4-yl)amino]benzoic acid
CID 66487427
3-(2,6-dichloroanilino)benzoic acid
CID 56930861
4-[(7-fluoroquinolin-4-yl)amino]benzoic acid
CID 54773030
4-[4-[(7-chloroquinolin-4-yl)amino]phenyl]benzoic acid
CID 24757093
N-(3-anilino-5-fluorophenyl)-3-[(6-fluoroquinolin-4-yl)amino]benzamide
CID 170001867
6-chloro-N-[2-(trifluoromethyl)phenyl]quinolin-4-amine
CID 17016624

Frequently Asked Questions

What is the IUPAC name of 3-[[6-chloro-7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[6-chloro-7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid (CID 66487385) is 3-[[6-chloro-7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[6-chloro-7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[6-chloro-7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid is O=C(O)c1cccc(Nc2ccnc3cc(C(F)(F)F)c(Cl)cc23)c1.
What is the InChIKey of 3-[[6-chloro-7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid?
The InChIKey is SAWUDFFRMZYQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N2O2/c18-13-7-11-14(23-10-3-1-2-9(6-10)16(24)25)4-5-22-15(11)8-12(13)17(19,20)21/h1-8H,(H,22,23)(H,24,25).
What are the key properties of 3-[[6-chloro-7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid?
3-[[6-chloro-7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid has a molecular weight of 366.73 g/mol, XLogP of 5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-chloro-7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid is sourced from PubChem (CID 66487385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).