1-methyl-4-[(2S,3R)-3-(trifluoromethyl)oxan-2-yl]cyclohexan-1-amine

C13H22F3NO — CID 173123332

IUPAC1-methyl-4-[(2S,3R)-3-(trifluoromethyl)oxan-2-yl]cyclohexan-1-amine
SMILESCC1(N)CCC([C@@H]2OCCC[C@H]2C(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO/c1-12(17)6-4-9(5-7-12)11-10(13(14,15)16)3-2-8-18-11/h9-11H,2-8,17H2,1H3/t9?,10-,11+,12?/m1/s1
InChIKeyWWMNPYABULNOCJ-UPOSSJBDSA-N
MW265.32 g/mol
LogP3.25
Rot. Bonds1

About 1-methyl-4-[(2S,3R)-3-(trifluoromethyl)oxan-2-yl]cyclohexan-1-amine

1-methyl-4-[(2S,3R)-3-(trifluoromethyl)oxan-2-yl]cyclohexan-1-amine (PubChem CID 173123332) has the molecular formula C13H22F3NO and a molecular weight of 265.32 g/mol. Its IUPAC name is 1-methyl-4-[(2S,3R)-3-(trifluoromethyl)oxan-2-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name1-methyl-4-[(2S,3R)-3-(trifluoromethyl)oxan-2-yl]cyclohexan-1-amine
PubChem CID173123332
Molecular FormulaC13H22F3NO
Molecular Weight265.32 g/mol
Exact Mass265.17
IUPAC Name1-methyl-4-[(2S,3R)-3-(trifluoromethyl)oxan-2-yl]cyclohexan-1-amine
SMILESCC1(N)CCC([C@@H]2OCCC[C@H]2C(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO/c1-12(17)6-4-9(5-7-12)11-10(13(14,15)16)3-2-8-18-11/h9-11H,2-8,17H2,1H3/t9?,10-,11+,12?/m1/s1
InChIKeyWWMNPYABULNOCJ-UPOSSJBDSA-N
XLogP3.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2S,3R)-3-(trifluoromethyl)oxan-2-yl]cyclohexan-1-amine?
The IUPAC name of 1-methyl-4-[(2S,3R)-3-(trifluoromethyl)oxan-2-yl]cyclohexan-1-amine (CID 173123332) is 1-methyl-4-[(2S,3R)-3-(trifluoromethyl)oxan-2-yl]cyclohexan-1-amine.
What is the SMILES notation for 1-methyl-4-[(2S,3R)-3-(trifluoromethyl)oxan-2-yl]cyclohexan-1-amine?
The canonical SMILES for 1-methyl-4-[(2S,3R)-3-(trifluoromethyl)oxan-2-yl]cyclohexan-1-amine is CC1(N)CCC([C@@H]2OCCC[C@H]2C(F)(F)F)CC1.
What is the InChIKey of 1-methyl-4-[(2S,3R)-3-(trifluoromethyl)oxan-2-yl]cyclohexan-1-amine?
The InChIKey is WWMNPYABULNOCJ-UPOSSJBDSA-N. The full InChI is InChI=1S/C13H22F3NO/c1-12(17)6-4-9(5-7-12)11-10(13(14,15)16)3-2-8-18-11/h9-11H,2-8,17H2,1H3/t9?,10-,11+,12?/m1/s1.
What are the key properties of 1-methyl-4-[(2S,3R)-3-(trifluoromethyl)oxan-2-yl]cyclohexan-1-amine?
1-methyl-4-[(2S,3R)-3-(trifluoromethyl)oxan-2-yl]cyclohexan-1-amine has a molecular weight of 265.32 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2S,3R)-3-(trifluoromethyl)oxan-2-yl]cyclohexan-1-amine is sourced from PubChem (CID 173123332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).