(3S)-6-bromo-3-(3-phenylpropyl)-3-(trifluoromethyl)-4H-quinoline

C19H17BrF3N — CID 172643164

IUPAC(3S)-6-bromo-3-(3-phenylpropyl)-3-(trifluoromethyl)-4H-quinoline
SMILESFC(F)(F)[C@]1(CCCc2ccccc2)C=Nc2ccc(Br)cc2C1
InChIInChI=1S/C19H17BrF3N/c20-16-8-9-17-15(11-16)12-18(13-24-17,19(21,22)23)10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,13H,4,7,10,12H2/t18-/m0/s1
InChIKeyYKTNVMMMFXRVMW-SFHVURJKSA-N
MW396.25 g/mol
LogP6.28
Rot. Bonds4

About (3S)-6-bromo-3-(3-phenylpropyl)-3-(trifluoromethyl)-4H-quinoline

(3S)-6-bromo-3-(3-phenylpropyl)-3-(trifluoromethyl)-4H-quinoline (PubChem CID 172643164) has the molecular formula C19H17BrF3N and a molecular weight of 396.25 g/mol. Its IUPAC name is (3S)-6-bromo-3-(3-phenylpropyl)-3-(trifluoromethyl)-4H-quinoline.

Molecular Properties

Compound Name(3S)-6-bromo-3-(3-phenylpropyl)-3-(trifluoromethyl)-4H-quinoline
PubChem CID172643164
Molecular FormulaC19H17BrF3N
Molecular Weight396.25 g/mol
Exact Mass395.05
IUPAC Name(3S)-6-bromo-3-(3-phenylpropyl)-3-(trifluoromethyl)-4H-quinoline
SMILESFC(F)(F)[C@]1(CCCc2ccccc2)C=Nc2ccc(Br)cc2C1
InChIInChI=1S/C19H17BrF3N/c20-16-8-9-17-15(11-16)12-18(13-24-17,19(21,22)23)10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,13H,4,7,10,12H2/t18-/m0/s1
InChIKeyYKTNVMMMFXRVMW-SFHVURJKSA-N
XLogP6.28
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.25
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3S)-6-bromo-3-(3-phenylpropyl)-3-(trifluoromethyl)-4H-quinoline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-6-bromo-3-(3-phenylpropyl)-3-(trifluoromethyl)-4H-quinoline?
The IUPAC name of (3S)-6-bromo-3-(3-phenylpropyl)-3-(trifluoromethyl)-4H-quinoline (CID 172643164) is (3S)-6-bromo-3-(3-phenylpropyl)-3-(trifluoromethyl)-4H-quinoline.
What is the SMILES notation for (3S)-6-bromo-3-(3-phenylpropyl)-3-(trifluoromethyl)-4H-quinoline?
The canonical SMILES for (3S)-6-bromo-3-(3-phenylpropyl)-3-(trifluoromethyl)-4H-quinoline is FC(F)(F)[C@]1(CCCc2ccccc2)C=Nc2ccc(Br)cc2C1.
What is the InChIKey of (3S)-6-bromo-3-(3-phenylpropyl)-3-(trifluoromethyl)-4H-quinoline?
The InChIKey is YKTNVMMMFXRVMW-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17BrF3N/c20-16-8-9-17-15(11-16)12-18(13-24-17,19(21,22)23)10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,13H,4,7,10,12H2/t18-/m0/s1.
What are the key properties of (3S)-6-bromo-3-(3-phenylpropyl)-3-(trifluoromethyl)-4H-quinoline?
(3S)-6-bromo-3-(3-phenylpropyl)-3-(trifluoromethyl)-4H-quinoline has a molecular weight of 396.25 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-bromo-3-(3-phenylpropyl)-3-(trifluoromethyl)-4H-quinoline is sourced from PubChem (CID 172643164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).