butyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate

C21H19F3N2O2 — CID 11315223

IUPACbutyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C21H19F3N2O2/c1-2-3-13-28-20(27)15-7-4-5-10-17(15)26-18-11-12-25-19-14(18)8-6-9-16(19)21(22,23)24/h4-12H,2-3,13H2,1H3,(H,25,26)
InChIKeyQBWSXHGEYUMEQF-UHFFFAOYSA-N
MW388.39 g/mol
LogP5.95
Rot. Bonds6

About butyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate

butyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate (PubChem CID 11315223) has the molecular formula C21H19F3N2O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is butyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
PubChem CID11315223
Molecular FormulaC21H19F3N2O2
Molecular Weight388.39 g/mol
Exact Mass388.14
IUPAC Namebutyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C21H19F3N2O2/c1-2-3-13-28-20(27)15-7-4-5-10-17(15)26-18-11-12-25-19-14(18)8-6-9-16(19)21(22,23)24/h4-12H,2-3,13H2,1H3,(H,25,26)
InChIKeyQBWSXHGEYUMEQF-UHFFFAOYSA-N
XLogP5.95
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.39
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[8-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethanone
CID 43833315
2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;hydrochloride
CID 70546974
2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid;dihydrate;hydrochloride
CID 70546379
sodium;hydride;2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
CID 173418480
propa-1,2-dienyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 625476
2-(dimethylamino)ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 23331693
2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 174805868
heptyl 2,3-bis(trifluoromethyl)benzoate
CID 139714224
tridecyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731222
butyl 2-[[2-oxo-2-(pyrimidin-2-ylamino)acetyl]amino]benzoate
CID 108514572
dibutyl benzene-1,2-dicarboxylate
CID 69108201
butyl 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoacetyl]amino]benzoate
CID 108514543

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The IUPAC name of butyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate (CID 11315223) is butyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate.
What is the SMILES notation for butyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The canonical SMILES for butyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate is CCCCOC(=O)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12.
What is the InChIKey of butyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The InChIKey is QBWSXHGEYUMEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2/c1-2-3-13-28-20(27)15-7-4-5-10-17(15)26-18-11-12-25-19-14(18)8-6-9-16(19)21(22,23)24/h4-12H,2-3,13H2,1H3,(H,25,26).
What are the key properties of butyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
butyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate has a molecular weight of 388.39 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate is sourced from PubChem (CID 11315223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).