1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethanone;hydrochloride

C18H14ClF3N2O — CID 90485767

IUPAC1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1.Cl
InChIInChI=1S/C18H13F3N2O.ClH/c1-11(24)12-2-5-14(6-3-12)23-16-8-9-22-17-10-13(18(19,20)21)4-7-15(16)17;/h2-10H,1H3,(H,22,23);1H
InChIKeyDNVPWNBAIOGPRZ-UHFFFAOYSA-N
MW366.77 g/mol
LogP5.62
Rot. Bonds3

About 1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethanone;hydrochloride

1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethanone;hydrochloride (PubChem CID 90485767) has the molecular formula C18H14ClF3N2O and a molecular weight of 366.77 g/mol. Its IUPAC name is 1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethanone;hydrochloride
PubChem CID90485767
Molecular FormulaC18H14ClF3N2O
Molecular Weight366.77 g/mol
Exact Mass366.07
IUPAC Name1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1.Cl
InChIInChI=1S/C18H13F3N2O.ClH/c1-11(24)12-2-5-14(6-3-12)23-16-8-9-22-17-10-13(18(19,20)21)4-7-15(16)17;/h2-10H,1H3,(H,22,23);1H
InChIKeyDNVPWNBAIOGPRZ-UHFFFAOYSA-N
XLogP5.62
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.77
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethanone;hydrochloride?
The IUPAC name of 1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethanone;hydrochloride (CID 90485767) is 1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethanone;hydrochloride is CC(=O)c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1.Cl.
What is the InChIKey of 1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethanone;hydrochloride?
The InChIKey is DNVPWNBAIOGPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O.ClH/c1-11(24)12-2-5-14(6-3-12)23-16-8-9-22-17-10-13(18(19,20)21)4-7-15(16)17;/h2-10H,1H3,(H,22,23);1H.
What are the key properties of 1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethanone;hydrochloride?
1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethanone;hydrochloride has a molecular weight of 366.77 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethanone;hydrochloride is sourced from PubChem (CID 90485767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).