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

C17H16ClF3N2O4 — CID 70546379

IUPAC2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;dihydrate;hydrochloride
SMILESCl.O.O.O=C(O)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C17H11F3N2O2.ClH.2H2O/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;2*1H2
InChIKeyBYLXTCSMZHJXAW-UHFFFAOYSA-N
MW404.77 g/mol
LogP3.47
Rot. Bonds3

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

2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;dihydrate;hydrochloride (PubChem CID 70546379) has the molecular formula C17H16ClF3N2O4 and a molecular weight of 404.77 g/mol. Its IUPAC name is 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;dihydrate;hydrochloride.

Molecular Properties

Compound Name2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;dihydrate;hydrochloride
PubChem CID70546379
Molecular FormulaC17H16ClF3N2O4
Molecular Weight404.77 g/mol
Exact Mass404.08
IUPAC Name2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;dihydrate;hydrochloride
SMILESCl.O.O.O=C(O)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C17H11F3N2O2.ClH.2H2O/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;2*1H2
InChIKeyBYLXTCSMZHJXAW-UHFFFAOYSA-N
XLogP3.47
TPSA125.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.77
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;hydrochloride
CID 70546974
sodium;hydride;2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
CID 173418480
1-[2-[[8-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethanone
CID 43833315
butyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 11315223
propa-1,2-dienyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 625476
4-nitro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl chloride
CID 20520126
1-[2-[(8-chloroquinolin-4-yl)amino]phenyl]ethanone
CID 43832784
2-[2-nitro-3-(trifluoromethyl)anilino]benzoic acid
CID 45117712
N-(2,4-dimethylphenyl)-8-(trifluoromethyl)quinolin-4-amine
CID 43833157
2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 174805868
2-(dimethylamino)ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 23331693
acetic acid;2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CID 175172290

Frequently Asked Questions

What is the IUPAC name of 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;dihydrate;hydrochloride?
The IUPAC name of 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;dihydrate;hydrochloride (CID 70546379) is 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;dihydrate;hydrochloride.
What is the SMILES notation for 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;dihydrate;hydrochloride?
The canonical SMILES for 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;dihydrate;hydrochloride is Cl.O.O.O=C(O)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12.
What is the InChIKey of 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;dihydrate;hydrochloride?
The InChIKey is BYLXTCSMZHJXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O2.ClH.2H2O/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;2*1H2.
What are the key properties of 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;dihydrate;hydrochloride?
2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;dihydrate;hydrochloride has a molecular weight of 404.77 g/mol, XLogP of 3.47, 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;dihydrate;hydrochloride is sourced from PubChem (CID 70546379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).