1-[7-chloro-4-(propan-2-ylamino)quinolin-3-yl]-2,2,2-trifluoroethanone

C14H12ClF3N2O — CID 101121898

IUPAC1-[7-chloro-4-(propan-2-ylamino)quinolin-3-yl]-2,2,2-trifluoroethanone
SMILESCC(C)Nc1c(C(=O)C(F)(F)F)cnc2cc(Cl)ccc12
InChIInChI=1S/C14H12ClF3N2O/c1-7(2)20-12-9-4-3-8(15)5-11(9)19-6-10(12)13(21)14(16,17)18/h3-7H,1-2H3,(H,19,20)
InChIKeyRXJPLPDUIIZBBP-UHFFFAOYSA-N
MW316.71 g/mol
LogP4.45
Rot. Bonds3

About 1-[7-chloro-4-(propan-2-ylamino)quinolin-3-yl]-2,2,2-trifluoroethanone

1-[7-chloro-4-(propan-2-ylamino)quinolin-3-yl]-2,2,2-trifluoroethanone (PubChem CID 101121898) has the molecular formula C14H12ClF3N2O and a molecular weight of 316.71 g/mol. Its IUPAC name is 1-[7-chloro-4-(propan-2-ylamino)quinolin-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[7-chloro-4-(propan-2-ylamino)quinolin-3-yl]-2,2,2-trifluoroethanone
PubChem CID101121898
Molecular FormulaC14H12ClF3N2O
Molecular Weight316.71 g/mol
Exact Mass316.06
IUPAC Name1-[7-chloro-4-(propan-2-ylamino)quinolin-3-yl]-2,2,2-trifluoroethanone
SMILESCC(C)Nc1c(C(=O)C(F)(F)F)cnc2cc(Cl)ccc12
InChIInChI=1S/C14H12ClF3N2O/c1-7(2)20-12-9-4-3-8(15)5-11(9)19-6-10(12)13(21)14(16,17)18/h3-7H,1-2H3,(H,19,20)
InChIKeyRXJPLPDUIIZBBP-UHFFFAOYSA-N
XLogP4.45
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.71
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[7-chloro-4-(propan-2-ylamino)quinolin-3-yl]-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethanone
CID 2757718
4-bromo-7-chloroquinoline-3-carboxylic acid
CID 97033495
1-[5-chloro-2-(phosphanylamino)phenyl]-2,2,2-trifluoroethanone
CID 58713618
6-chloro-N-propan-2-ylquinoxaline-2-carboxamide
CID 171573867
N-[4-chloro-2-(trifluoromethyl)phenyl]-5-(propan-2-ylamino)pyridine-2-carboxamide
CID 109179811
1-[4-(3-aminopropylamino)quinolin-3-yl]-2,2,2-trifluoroethanone;hydrochloride
CID 73424883
[6-chloro-4-[[(1S)-1-phenylethyl]amino]quinolin-3-yl]-piperidin-1-ylmethanone
CID 95795098
ethyl 4-(2,4-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 23477194
ethyl 4-(2,5-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 23477181
ethyl 7-chloro-4-(3-chloroanilino)quinoline-3-carboxylate
CID 102267989
1-(4-chloro-2-hydroxyphenyl)-2,2,2-trifluoroethanone
CID 146015296
ethyl 4-amino-7-chloroquinoline-3-carboxylate
CID 609428

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-4-(propan-2-ylamino)quinolin-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[7-chloro-4-(propan-2-ylamino)quinolin-3-yl]-2,2,2-trifluoroethanone (CID 101121898) is 1-[7-chloro-4-(propan-2-ylamino)quinolin-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[7-chloro-4-(propan-2-ylamino)quinolin-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[7-chloro-4-(propan-2-ylamino)quinolin-3-yl]-2,2,2-trifluoroethanone is CC(C)Nc1c(C(=O)C(F)(F)F)cnc2cc(Cl)ccc12.
What is the InChIKey of 1-[7-chloro-4-(propan-2-ylamino)quinolin-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is RXJPLPDUIIZBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2O/c1-7(2)20-12-9-4-3-8(15)5-11(9)19-6-10(12)13(21)14(16,17)18/h3-7H,1-2H3,(H,19,20).
What are the key properties of 1-[7-chloro-4-(propan-2-ylamino)quinolin-3-yl]-2,2,2-trifluoroethanone?
1-[7-chloro-4-(propan-2-ylamino)quinolin-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 316.71 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-4-(propan-2-ylamino)quinolin-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 101121898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).