2-amino-2-(4-chloro-2-fluorophenyl)-6-hydroxycyclohexan-1-one

C12H13ClFNO2 — CID 139559021

IUPAC2-amino-2-(4-chloro-2-fluorophenyl)-6-hydroxycyclohexan-1-one
SMILESNC1(c2ccc(Cl)cc2F)CCCC(O)C1=O
InChIInChI=1S/C12H13ClFNO2/c13-7-3-4-8(9(14)6-7)12(15)5-1-2-10(16)11(12)17/h3-4,6,10,16H,1-2,5,15H2
InChIKeyVPSSZTVSHYYEAE-UHFFFAOYSA-N
MW257.69 g/mol
LogP1.75
Rot. Bonds1

About 2-amino-2-(4-chloro-2-fluorophenyl)-6-hydroxycyclohexan-1-one

2-amino-2-(4-chloro-2-fluorophenyl)-6-hydroxycyclohexan-1-one (PubChem CID 139559021) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is 2-amino-2-(4-chloro-2-fluorophenyl)-6-hydroxycyclohexan-1-one.

Molecular Properties

Compound Name2-amino-2-(4-chloro-2-fluorophenyl)-6-hydroxycyclohexan-1-one
PubChem CID139559021
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Name2-amino-2-(4-chloro-2-fluorophenyl)-6-hydroxycyclohexan-1-one
SMILESNC1(c2ccc(Cl)cc2F)CCCC(O)C1=O
InChIInChI=1S/C12H13ClFNO2/c13-7-3-4-8(9(14)6-7)12(15)5-1-2-10(16)11(12)17/h3-4,6,10,16H,1-2,5,15H2
InChIKeyVPSSZTVSHYYEAE-UHFFFAOYSA-N
XLogP1.75
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Hydroxynorketamine, (2R,6R)-
CID 89504167
6-Hydroxyketamine
CID 133670
Hydroxynorketamine
CID 133669
Hydroxynorketamine, (2R,6R)-, hydrochloride
CID 121513910
(6R)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one
CID 44316523
(2R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one
CID 89504077
(2S,6R)-2-Amino-2-(2-chlorophenyl)-6-hydroxycyclohexanone
CID 89504351
(2S,6S)-2-Amino-2-(2-chlorophenyl)-6-hydroxycyclohexanone
CID 71519584
cis-(2R,4S)-2-amino-2-(2-chlorophenyl)-4-hydroxycyclohexan-1-one
CID 132208972
trans-(2R,4R)-2-amino-2-(2-chlorophenyl)-4-hydroxycyclohexan-1-one
CID 132208973
(2R, 6R)-Hydroxynorketamine
CID 137795569
[(1S,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]azanium chloride
CID 139050739

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-chloro-2-fluorophenyl)-6-hydroxycyclohexan-1-one?
The IUPAC name of 2-amino-2-(4-chloro-2-fluorophenyl)-6-hydroxycyclohexan-1-one (CID 139559021) is 2-amino-2-(4-chloro-2-fluorophenyl)-6-hydroxycyclohexan-1-one.
What is the SMILES notation for 2-amino-2-(4-chloro-2-fluorophenyl)-6-hydroxycyclohexan-1-one?
The canonical SMILES for 2-amino-2-(4-chloro-2-fluorophenyl)-6-hydroxycyclohexan-1-one is NC1(c2ccc(Cl)cc2F)CCCC(O)C1=O.
What is the InChIKey of 2-amino-2-(4-chloro-2-fluorophenyl)-6-hydroxycyclohexan-1-one?
The InChIKey is VPSSZTVSHYYEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c13-7-3-4-8(9(14)6-7)12(15)5-1-2-10(16)11(12)17/h3-4,6,10,16H,1-2,5,15H2.
What are the key properties of 2-amino-2-(4-chloro-2-fluorophenyl)-6-hydroxycyclohexan-1-one?
2-amino-2-(4-chloro-2-fluorophenyl)-6-hydroxycyclohexan-1-one has a molecular weight of 257.69 g/mol, XLogP of 1.75, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-chloro-2-fluorophenyl)-6-hydroxycyclohexan-1-one is sourced from PubChem (CID 139559021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).