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

C14H16F3NO2 — CID 169100228

IUPACcis-(2S,6R)-2-amino-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one
SMILESC[C@@]1(O)CCC[C@](N)(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C14H16F3NO2/c1-12(20)7-2-8-13(18,11(12)19)9-3-5-10(6-4-9)14(15,16)17/h3-6,20H,2,7-8,18H2,1H3/t12-,13+/m1/s1
InChIKeyHAVCQVZIJGDGOK-OLZOCXBDSA-N
MW287.28 g/mol
LogP2.36
Rot. Bonds1

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

cis-(2S,6R)-2-amino-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one (PubChem CID 169100228) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is cis-(2S,6R)-2-amino-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,6R)-2-amino-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one
PubChem CID169100228
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Namecis-(2S,6R)-2-amino-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one
SMILESC[C@@]1(O)CCC[C@](N)(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C14H16F3NO2/c1-12(20)7-2-8-13(18,11(12)19)9-3-5-10(6-4-9)14(15,16)17/h3-6,20H,2,7-8,18H2,1H3/t12-,13+/m1/s1
InChIKeyHAVCQVZIJGDGOK-OLZOCXBDSA-N
XLogP2.36
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.36
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-amino-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one?
The IUPAC name of cis-(2S,6R)-2-amino-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one (CID 169100228) is cis-(2S,6R)-2-amino-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one.
What is the SMILES notation for cis-(2S,6R)-2-amino-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one?
The canonical SMILES for cis-(2S,6R)-2-amino-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one is C[C@@]1(O)CCC[C@](N)(c2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of cis-(2S,6R)-2-amino-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one?
The InChIKey is HAVCQVZIJGDGOK-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-12(20)7-2-8-13(18,11(12)19)9-3-5-10(6-4-9)14(15,16)17/h3-6,20H,2,7-8,18H2,1H3/t12-,13+/m1/s1.
What are the key properties of cis-(2S,6R)-2-amino-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one?
cis-(2S,6R)-2-amino-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one has a molecular weight of 287.28 g/mol, XLogP of 2.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,6R)-2-amino-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 169100228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).