(2R,4S)-2-methyl-4-pentyl-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline

C16H22F3N — CID 102337982

IUPAC(2R,4S)-2-methyl-4-pentyl-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
SMILESCCCCC[C@H]1C[C@@H](C)Nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C16H22F3N/c1-3-4-5-6-12-9-11(2)20-15-10-13(16(17,18)19)7-8-14(12)15/h7-8,10-12,20H,3-6,9H2,1-2H3/t11-,12+/m1/s1
InChIKeyMSGYPUODRXIPJM-NEPJUHHUSA-N
MW285.35 g/mol
LogP5.57
Rot. Bonds4

About (2R,4S)-2-methyl-4-pentyl-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline

(2R,4S)-2-methyl-4-pentyl-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline (PubChem CID 102337982) has the molecular formula C16H22F3N and a molecular weight of 285.35 g/mol. Its IUPAC name is (2R,4S)-2-methyl-4-pentyl-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name(2R,4S)-2-methyl-4-pentyl-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
PubChem CID102337982
Molecular FormulaC16H22F3N
Molecular Weight285.35 g/mol
Exact Mass285.17
IUPAC Name(2R,4S)-2-methyl-4-pentyl-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
SMILESCCCCC[C@H]1C[C@@H](C)Nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C16H22F3N/c1-3-4-5-6-12-9-11(2)20-15-10-13(16(17,18)19)7-8-14(12)15/h7-8,10-12,20H,3-6,9H2,1-2H3/t11-,12+/m1/s1
InChIKeyMSGYPUODRXIPJM-NEPJUHHUSA-N
XLogP5.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.35
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R,4S)-2-methyl-4-pentyl-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline with MolForge

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Related Compounds

6-Methyl-1,2,3,4-tetrahydroquinoline
CID 66678
1,2,3,4-Tetrahydroquinoline
CID 69460
1,2,3,4-Tetrahydro-4-methylquinoline
CID 86854
2-Methyl-1,2,3,4-tetrahydroquinoline
CID 96289
1-(2,5-Xylyl)piperazine
CID 70542
7-(Trifluoromethyl)quinoline-4-thiol
CID 688041
2,2,4,7-Tetramethyl-1,2,3,4-tetrahydroquinoline
CID 101035
Quinoline, 1,2,3,4-tetrahydro-2,2,4-trimethyl-
CID 107292
7-(cyclobutylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
CID 134142903
7-propyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
CID 134147456
(4aR)-7-propyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
CID 162643595
6'-fluoro-4'-methyl-3',4'-dihydro-1'H-spiro[cyclopentane-1,2'-quinoline] hydrochloride
CID 17037736

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-methyl-4-pentyl-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline?
The IUPAC name of (2R,4S)-2-methyl-4-pentyl-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline (CID 102337982) is (2R,4S)-2-methyl-4-pentyl-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for (2R,4S)-2-methyl-4-pentyl-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for (2R,4S)-2-methyl-4-pentyl-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline is CCCCC[C@H]1C[C@@H](C)Nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of (2R,4S)-2-methyl-4-pentyl-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline?
The InChIKey is MSGYPUODRXIPJM-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H22F3N/c1-3-4-5-6-12-9-11(2)20-15-10-13(16(17,18)19)7-8-14(12)15/h7-8,10-12,20H,3-6,9H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (2R,4S)-2-methyl-4-pentyl-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline?
(2R,4S)-2-methyl-4-pentyl-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline has a molecular weight of 285.35 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-methyl-4-pentyl-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 102337982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).