(1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;hydrochloride

C16H23ClF3NO — CID 142330267

IUPAC(1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;hydrochloride
SMILESCO[C@H]1CC[C@H](c2cccc(C(F)(F)F)c2)C[C@@H]1N(C)C.Cl
InChIInChI=1S/C16H22F3NO.ClH/c1-20(2)14-10-12(7-8-15(14)21-3)11-5-4-6-13(9-11)16(17,18)19;/h4-6,9,12,14-15H,7-8,10H2,1-3H3;1H/t12-,14-,15-;/m0./s1
InChIKeyVVWQNLQFMJPVLE-XJPBFQKESA-N
MW337.81 g/mol
LogP4.34
Rot. Bonds3

About (1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;hydrochloride

(1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;hydrochloride (PubChem CID 142330267) has the molecular formula C16H23ClF3NO and a molecular weight of 337.81 g/mol. Its IUPAC name is (1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;hydrochloride
PubChem CID142330267
Molecular FormulaC16H23ClF3NO
Molecular Weight337.81 g/mol
Exact Mass337.14
IUPAC Name(1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;hydrochloride
SMILESCO[C@H]1CC[C@H](c2cccc(C(F)(F)F)c2)C[C@@H]1N(C)C.Cl
InChIInChI=1S/C16H22F3NO.ClH/c1-20(2)14-10-12(7-8-15(14)21-3)11-5-4-6-13(9-11)16(17,18)19;/h4-6,9,12,14-15H,7-8,10H2,1-3H3;1H/t12-,14-,15-;/m0./s1
InChIKeyVVWQNLQFMJPVLE-XJPBFQKESA-N
XLogP4.34
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;hydrochloride with MolForge

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Related Compounds

trans-(1S,2S)-N,N-dimethyl-2-(3-phenylpropoxy)cyclohexan-1-amine
CID 71769137
3-(Dimethylamino)-1-phenyl-1-[3-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 12549088
3-(Dimethylamino)-1-phenyl-1-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 12549087
(1S,2S,5S)-N,N-dimethyl-2-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 134429534
(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 134429949
[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid
CID 139433641
2-(Dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 139434726
tert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate
CID 139444024
tert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate
CID 139448395
(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 146925852
(1S,2S,4S)-2-morpholin-4-yl-4-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 147148297
(1S,2S,4S)-2-(dimethylamino)-4-[2-fluoro-5-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 150857551

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;hydrochloride?
The IUPAC name of (1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;hydrochloride (CID 142330267) is (1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;hydrochloride.
What is the SMILES notation for (1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;hydrochloride?
The canonical SMILES for (1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;hydrochloride is CO[C@H]1CC[C@H](c2cccc(C(F)(F)F)c2)C[C@@H]1N(C)C.Cl.
What is the InChIKey of (1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;hydrochloride?
The InChIKey is VVWQNLQFMJPVLE-XJPBFQKESA-N. The full InChI is InChI=1S/C16H22F3NO.ClH/c1-20(2)14-10-12(7-8-15(14)21-3)11-5-4-6-13(9-11)16(17,18)19;/h4-6,9,12,14-15H,7-8,10H2,1-3H3;1H/t12-,14-,15-;/m0./s1.
What are the key properties of (1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;hydrochloride?
(1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;hydrochloride has a molecular weight of 337.81 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine;hydrochloride is sourced from PubChem (CID 142330267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).