2-amino-2-[3-chloro-5-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one

C13H13ClF3NO3 — CID 139559138

IUPAC2-amino-2-[3-chloro-5-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one
SMILESNC1(c2cc(Cl)cc(OC(F)(F)F)c2)CCCC(O)C1=O
InChIInChI=1S/C13H13ClF3NO3/c14-8-4-7(5-9(6-8)21-13(15,16)17)12(18)3-1-2-10(19)11(12)20/h4-6,10,19H,1-3,18H2
InChIKeyOTWYCIZTEBGQKX-UHFFFAOYSA-N
MW323.70 g/mol
LogP2.51
Rot. Bonds2

About 2-amino-2-[3-chloro-5-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one

2-amino-2-[3-chloro-5-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one (PubChem CID 139559138) has the molecular formula C13H13ClF3NO3 and a molecular weight of 323.70 g/mol. Its IUPAC name is 2-amino-2-[3-chloro-5-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one.

Molecular Properties

Compound Name2-amino-2-[3-chloro-5-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one
PubChem CID139559138
Molecular FormulaC13H13ClF3NO3
Molecular Weight323.70 g/mol
Exact Mass323.05
IUPAC Name2-amino-2-[3-chloro-5-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one
SMILESNC1(c2cc(Cl)cc(OC(F)(F)F)c2)CCCC(O)C1=O
InChIInChI=1S/C13H13ClF3NO3/c14-8-4-7(5-9(6-8)21-13(15,16)17)12(18)3-1-2-10(19)11(12)20/h4-6,10,19H,1-3,18H2
InChIKeyOTWYCIZTEBGQKX-UHFFFAOYSA-N
XLogP2.51
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.70
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]cyclohexan-1-one
CID 155757621
2-amino-2-(3-chloro-5-methylphenyl)-6-hydroxycyclohexan-1-one
CID 158156319
cis-(2S,6S)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one
CID 139559053
2-amino-6-hydroxy-2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride
CID 139559114
2-amino-6-hydroxy-2-phenylcyclohexan-1-one
CID 166722328
2-(dimethylamino)-6-hydroxy-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one;hydrochloride
CID 153349122
2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;methanesulfonic acid
CID 139559032
2-[4-chloro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one
CID 161124097
tert-butyl N-[1-[3-chloro-5-(trifluoromethoxy)phenyl]-2-oxocyclohexyl]carbamate
CID 139573486
trans-(2R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one;hydrochloride
CID 169441930
1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidine
CID 175748238
1-chloro-3-iodo-5-(trifluoromethoxy)benzene
CID 148567184

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-chloro-5-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one?
The IUPAC name of 2-amino-2-[3-chloro-5-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one (CID 139559138) is 2-amino-2-[3-chloro-5-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one.
What is the SMILES notation for 2-amino-2-[3-chloro-5-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one?
The canonical SMILES for 2-amino-2-[3-chloro-5-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one is NC1(c2cc(Cl)cc(OC(F)(F)F)c2)CCCC(O)C1=O.
What is the InChIKey of 2-amino-2-[3-chloro-5-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one?
The InChIKey is OTWYCIZTEBGQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO3/c14-8-4-7(5-9(6-8)21-13(15,16)17)12(18)3-1-2-10(19)11(12)20/h4-6,10,19H,1-3,18H2.
What are the key properties of 2-amino-2-[3-chloro-5-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one?
2-amino-2-[3-chloro-5-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one has a molecular weight of 323.70 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-chloro-5-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one is sourced from PubChem (CID 139559138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).