(2S)-2-butyl-6-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline

C21H24F3N — CID 166445953

IUPAC(2S)-2-butyl-6-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline
SMILESCCCC[C@H]1CCc2cc(C)ccc2N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H24F3N/c1-3-4-5-18-10-7-16-14-15(2)6-13-20(16)25(18)19-11-8-17(9-12-19)21(22,23)24/h6,8-9,11-14,18H,3-5,7,10H2,1-2H3/t18-/m0/s1
InChIKeyJGFLAMDYCKPKII-SFHVURJKSA-N
MW347.42 g/mol
LogP6.66
Rot. Bonds4

About (2S)-2-butyl-6-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline

(2S)-2-butyl-6-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline (PubChem CID 166445953) has the molecular formula C21H24F3N and a molecular weight of 347.42 g/mol. Its IUPAC name is (2S)-2-butyl-6-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name(2S)-2-butyl-6-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline
PubChem CID166445953
Molecular FormulaC21H24F3N
Molecular Weight347.42 g/mol
Exact Mass347.19
IUPAC Name(2S)-2-butyl-6-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline
SMILESCCCC[C@H]1CCc2cc(C)ccc2N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H24F3N/c1-3-4-5-18-10-7-16-14-15(2)6-13-20(16)25(18)19-11-8-17(9-12-19)21(22,23)24/h6,8-9,11-14,18H,3-5,7,10H2,1-2H3/t18-/m0/s1
InChIKeyJGFLAMDYCKPKII-SFHVURJKSA-N
XLogP6.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.42
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Dimetacrine
CID 94280
1-Ethyl-1,2,3,4-tetrahydroquinoline
CID 117428
5,6-dimethyl-6H-phenanthridine
CID 242966
1-(2,4-dimethylphenyl)-4-{[(1S,2S)-2-phenylcyclopropyl]methyl}piperazine
CID 9797161
1-(2,4-dimethylphenyl)-4-(((1R,2S)-2-phenylcyclopropyl)methyl)piperazine
CID 9901646
1-(2,4-Dimethylphenyl)-4-[(2-phenylcyclopropyl)methyl]piperazine;hydrobromide
CID 18613655
1-(2,4-dimethylphenyl)-4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperazine;hydrobromide
CID 49860016
1-(2,4-dimethylphenyl)-4-[[(1S,2S)-2-phenylcyclopropyl]methyl]piperazine;hydrobromide
CID 52946554
1,2,3,4-Tetrahydro-1-methylquinoline
CID 68109
(2R)-1-methyl-2-pentyl-1,2,3,4-tetrahydroquinoline
CID 11458618
(2S)-1-Methyl-2-pentyl-1,2,3,4-tetrahydroquinoline
CID 15606170
1H,5H-Benzo(ij)quinolizine, 2,3,6,7-tetrahydro-9-methyl-
CID 377622

Frequently Asked Questions

What is the IUPAC name of (2S)-2-butyl-6-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline?
The IUPAC name of (2S)-2-butyl-6-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline (CID 166445953) is (2S)-2-butyl-6-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline.
What is the SMILES notation for (2S)-2-butyl-6-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline?
The canonical SMILES for (2S)-2-butyl-6-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline is CCCC[C@H]1CCc2cc(C)ccc2N1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-butyl-6-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline?
The InChIKey is JGFLAMDYCKPKII-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24F3N/c1-3-4-5-18-10-7-16-14-15(2)6-13-20(16)25(18)19-11-8-17(9-12-19)21(22,23)24/h6,8-9,11-14,18H,3-5,7,10H2,1-2H3/t18-/m0/s1.
What are the key properties of (2S)-2-butyl-6-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline?
(2S)-2-butyl-6-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline has a molecular weight of 347.42 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-butyl-6-methyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 166445953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).