2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;hydrochloride

C17H12ClF3N2O2 — CID 70546974

IUPAC2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C17H11F3N2O2.ClH/c18-17(19,20)12-6-3-5-10-14(8-9-21-15(10)12)22-13-7-2-1-4-11(13)16(23)24;/h1-9H,(H,21,22)(H,23,24);1H
InChIKeyLXCHFHIVEFJHCX-UHFFFAOYSA-N
MW368.74 g/mol
LogP5.12
Rot. Bonds3

About 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;hydrochloride

2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;hydrochloride (PubChem CID 70546974) has the molecular formula C17H12ClF3N2O2 and a molecular weight of 368.74 g/mol. Its IUPAC name is 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;hydrochloride
PubChem CID70546974
Molecular FormulaC17H12ClF3N2O2
Molecular Weight368.74 g/mol
Exact Mass368.05
IUPAC Name2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C17H11F3N2O2.ClH/c18-17(19,20)12-6-3-5-10-14(8-9-21-15(10)12)22-13-7-2-1-4-11(13)16(23)24;/h1-9H,(H,21,22)(H,23,24);1H
InChIKeyLXCHFHIVEFJHCX-UHFFFAOYSA-N
XLogP5.12
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.74
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;hydrochloride?
The IUPAC name of 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;hydrochloride (CID 70546974) is 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;hydrochloride.
What is the SMILES notation for 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;hydrochloride?
The canonical SMILES for 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;hydrochloride is Cl.O=C(O)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12.
What is the InChIKey of 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;hydrochloride?
The InChIKey is LXCHFHIVEFJHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O2.ClH/c18-17(19,20)12-6-3-5-10-14(8-9-21-15(10)12)22-13-7-2-1-4-11(13)16(23)24;/h1-9H,(H,21,22)(H,23,24);1H.
What are the key properties of 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;hydrochloride?
2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;hydrochloride has a molecular weight of 368.74 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;hydrochloride is sourced from PubChem (CID 70546974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).