cis-(2R,6R)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride

C13H15ClF3NO2 — CID 139558993

IUPACcis-(2R,6R)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride
SMILESCl.N[C@@]1(c2ccc(C(F)(F)F)cc2)CCC[C@@H](O)C1=O
InChIInChI=1S/C13H14F3NO2.ClH/c14-13(15,16)9-5-3-8(4-6-9)12(17)7-1-2-10(18)11(12)19;/h3-6,10,18H,1-2,7,17H2;1H/t10-,12-;/m1./s1
InChIKeyJPGRCUGZNWBYOG-MHDYBILJSA-N
MW309.71 g/mol
LogP2.40
Rot. Bonds1

About cis-(2R,6R)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride

cis-(2R,6R)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride (PubChem CID 139558993) has the molecular formula C13H15ClF3NO2 and a molecular weight of 309.71 g/mol. Its IUPAC name is cis-(2R,6R)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride.

Molecular Properties

Compound Namecis-(2R,6R)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride
PubChem CID139558993
Molecular FormulaC13H15ClF3NO2
Molecular Weight309.71 g/mol
Exact Mass309.07
IUPAC Namecis-(2R,6R)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride
SMILESCl.N[C@@]1(c2ccc(C(F)(F)F)cc2)CCC[C@@H](O)C1=O
InChIInChI=1S/C13H14F3NO2.ClH/c14-13(15,16)9-5-3-8(4-6-9)12(17)7-1-2-10(18)11(12)19;/h3-6,10,18H,1-2,7,17H2;1H/t10-,12-;/m1./s1
InChIKeyJPGRCUGZNWBYOG-MHDYBILJSA-N
XLogP2.40
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,6R)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride?
The IUPAC name of cis-(2R,6R)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride (CID 139558993) is cis-(2R,6R)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride.
What is the SMILES notation for cis-(2R,6R)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride?
The canonical SMILES for cis-(2R,6R)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride is Cl.N[C@@]1(c2ccc(C(F)(F)F)cc2)CCC[C@@H](O)C1=O.
What is the InChIKey of cis-(2R,6R)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride?
The InChIKey is JPGRCUGZNWBYOG-MHDYBILJSA-N. The full InChI is InChI=1S/C13H14F3NO2.ClH/c14-13(15,16)9-5-3-8(4-6-9)12(17)7-1-2-10(18)11(12)19;/h3-6,10,18H,1-2,7,17H2;1H/t10-,12-;/m1./s1.
What are the key properties of cis-(2R,6R)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride?
cis-(2R,6R)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride has a molecular weight of 309.71 g/mol, XLogP of 2.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,6R)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride is sourced from PubChem (CID 139558993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).