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

C16H22F3NO2 — CID 153367544

IUPAC(1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethoxy)phenyl]cyclohexan-1-amine
SMILESCO[C@H]1CC[C@H](c2cccc(OC(F)(F)F)c2)C[C@@H]1N(C)C
InChIInChI=1S/C16H22F3NO2/c1-20(2)14-10-12(7-8-15(14)21-3)11-5-4-6-13(9-11)22-16(17,18)19/h4-6,9,12,14-15H,7-8,10H2,1-3H3/t12-,14-,15-/m0/s1
InChIKeyJTFXRYZCZDAYMU-QEJZJMRPSA-N
MW317.35 g/mol
LogP3.80
Rot. Bonds4

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

(1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethoxy)phenyl]cyclohexan-1-amine (PubChem CID 153367544) has the molecular formula C16H22F3NO2 and a molecular weight of 317.35 g/mol. Its IUPAC name is (1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethoxy)phenyl]cyclohexan-1-amine.

Molecular Properties

Compound Name(1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethoxy)phenyl]cyclohexan-1-amine
PubChem CID153367544
Molecular FormulaC16H22F3NO2
Molecular Weight317.35 g/mol
Exact Mass317.16
IUPAC Name(1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethoxy)phenyl]cyclohexan-1-amine
SMILESCO[C@H]1CC[C@H](c2cccc(OC(F)(F)F)c2)C[C@@H]1N(C)C
InChIInChI=1S/C16H22F3NO2/c1-20(2)14-10-12(7-8-15(14)21-3)11-5-4-6-13(9-11)22-16(17,18)19/h4-6,9,12,14-15H,7-8,10H2,1-3H3/t12-,14-,15-/m0/s1
InChIKeyJTFXRYZCZDAYMU-QEJZJMRPSA-N
XLogP3.80
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethoxy)phenyl]cyclohexan-1-amine?
The IUPAC name of (1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethoxy)phenyl]cyclohexan-1-amine (CID 153367544) is (1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethoxy)phenyl]cyclohexan-1-amine.
What is the SMILES notation for (1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethoxy)phenyl]cyclohexan-1-amine?
The canonical SMILES for (1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethoxy)phenyl]cyclohexan-1-amine is CO[C@H]1CC[C@H](c2cccc(OC(F)(F)F)c2)C[C@@H]1N(C)C.
What is the InChIKey of (1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethoxy)phenyl]cyclohexan-1-amine?
The InChIKey is JTFXRYZCZDAYMU-QEJZJMRPSA-N. The full InChI is InChI=1S/C16H22F3NO2/c1-20(2)14-10-12(7-8-15(14)21-3)11-5-4-6-13(9-11)22-16(17,18)19/h4-6,9,12,14-15H,7-8,10H2,1-3H3/t12-,14-,15-/m0/s1.
What are the key properties of (1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethoxy)phenyl]cyclohexan-1-amine?
(1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethoxy)phenyl]cyclohexan-1-amine has a molecular weight of 317.35 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-2-methoxy-N,N-dimethyl-5-[3-(trifluoromethoxy)phenyl]cyclohexan-1-amine is sourced from PubChem (CID 153367544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).