(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-amine

C23H31F3N2 — CID 71063151

IUPAC(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-amine
SMILESCC[C@@H]1c2cc(C(F)(F)F)ccc2N[C@@H](C2C=CC=CC2)[C@@H]1CC[C@@H](C)CN
InChIInChI=1S/C23H31F3N2/c1-3-18-19(11-9-15(2)14-27)22(16-7-5-4-6-8-16)28-21-12-10-17(13-20(18)21)23(24,25)26/h4-7,10,12-13,15-16,18-19,22,28H,3,8-9,11,14,27H2,1-2H3/t15-,16?,18+,19-,22+/m1/s1
InChIKeyCOKHSVYWOSPVTD-YHSKZOQBSA-N
MW392.51 g/mol
LogP6.12
Rot. Bonds6

About (2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-amine

(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-amine (PubChem CID 71063151) has the molecular formula C23H31F3N2 and a molecular weight of 392.51 g/mol. Its IUPAC name is (2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-amine
PubChem CID71063151
Molecular FormulaC23H31F3N2
Molecular Weight392.51 g/mol
Exact Mass392.24
IUPAC Name(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-amine
SMILESCC[C@@H]1c2cc(C(F)(F)F)ccc2N[C@@H](C2C=CC=CC2)[C@@H]1CC[C@@H](C)CN
InChIInChI=1S/C23H31F3N2/c1-3-18-19(11-9-15(2)14-27)22(16-7-5-4-6-8-16)28-21-12-10-17(13-20(18)21)23(24,25)26/h4-7,10,12-13,15-16,18-19,22,28H,3,8-9,11,14,27H2,1-2H3/t15-,16?,18+,19-,22+/m1/s1
InChIKeyCOKHSVYWOSPVTD-YHSKZOQBSA-N
XLogP6.12
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-amine?
The IUPAC name of (2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-amine (CID 71063151) is (2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-amine.
What is the SMILES notation for (2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-amine?
The canonical SMILES for (2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-amine is CC[C@@H]1c2cc(C(F)(F)F)ccc2N[C@@H](C2C=CC=CC2)[C@@H]1CC[C@@H](C)CN.
What is the InChIKey of (2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-amine?
The InChIKey is COKHSVYWOSPVTD-YHSKZOQBSA-N. The full InChI is InChI=1S/C23H31F3N2/c1-3-18-19(11-9-15(2)14-27)22(16-7-5-4-6-8-16)28-21-12-10-17(13-20(18)21)23(24,25)26/h4-7,10,12-13,15-16,18-19,22,28H,3,8-9,11,14,27H2,1-2H3/t15-,16?,18+,19-,22+/m1/s1.
What are the key properties of (2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-amine?
(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-amine has a molecular weight of 392.51 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutan-1-amine is sourced from PubChem (CID 71063151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).