cis-(2S,6R)-2-hydroxy-2-methyl-6-(propan-2-ylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one

C17H22F3NO2 — CID 169100231

IUPACcis-(2S,6R)-2-hydroxy-2-methyl-6-(propan-2-ylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one
SMILESCC(C)N[C@@]1(c2ccc(C(F)(F)F)cc2)CCC[C@](C)(O)C1=O
InChIInChI=1S/C17H22F3NO2/c1-11(2)21-16(10-4-9-15(3,23)14(16)22)12-5-7-13(8-6-12)17(18,19)20/h5-8,11,21,23H,4,9-10H2,1-3H3/t15-,16+/m0/s1
InChIKeyWJUVUOIPRREISN-JKSUJKDBSA-N
MW329.36 g/mol
LogP3.40
Rot. Bonds3

About cis-(2S,6R)-2-hydroxy-2-methyl-6-(propan-2-ylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one

cis-(2S,6R)-2-hydroxy-2-methyl-6-(propan-2-ylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one (PubChem CID 169100231) has the molecular formula C17H22F3NO2 and a molecular weight of 329.36 g/mol. Its IUPAC name is cis-(2S,6R)-2-hydroxy-2-methyl-6-(propan-2-ylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,6R)-2-hydroxy-2-methyl-6-(propan-2-ylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one
PubChem CID169100231
Molecular FormulaC17H22F3NO2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Namecis-(2S,6R)-2-hydroxy-2-methyl-6-(propan-2-ylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one
SMILESCC(C)N[C@@]1(c2ccc(C(F)(F)F)cc2)CCC[C@](C)(O)C1=O
InChIInChI=1S/C17H22F3NO2/c1-11(2)21-16(10-4-9-15(3,23)14(16)22)12-5-7-13(8-6-12)17(18,19)20/h5-8,11,21,23H,4,9-10H2,1-3H3/t15-,16+/m0/s1
InChIKeyWJUVUOIPRREISN-JKSUJKDBSA-N
XLogP3.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(2S,6R)-2-hydroxy-2-methyl-6-(propan-2-ylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one?
The IUPAC name of cis-(2S,6R)-2-hydroxy-2-methyl-6-(propan-2-ylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one (CID 169100231) is cis-(2S,6R)-2-hydroxy-2-methyl-6-(propan-2-ylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one.
What is the SMILES notation for cis-(2S,6R)-2-hydroxy-2-methyl-6-(propan-2-ylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one?
The canonical SMILES for cis-(2S,6R)-2-hydroxy-2-methyl-6-(propan-2-ylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one is CC(C)N[C@@]1(c2ccc(C(F)(F)F)cc2)CCC[C@](C)(O)C1=O.
What is the InChIKey of cis-(2S,6R)-2-hydroxy-2-methyl-6-(propan-2-ylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one?
The InChIKey is WJUVUOIPRREISN-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H22F3NO2/c1-11(2)21-16(10-4-9-15(3,23)14(16)22)12-5-7-13(8-6-12)17(18,19)20/h5-8,11,21,23H,4,9-10H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of cis-(2S,6R)-2-hydroxy-2-methyl-6-(propan-2-ylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one?
cis-(2S,6R)-2-hydroxy-2-methyl-6-(propan-2-ylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one has a molecular weight of 329.36 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,6R)-2-hydroxy-2-methyl-6-(propan-2-ylamino)-6-[4-(trifluoromethyl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 169100231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).