(4S)-2-amino-2-(5-chloro-2-fluorophenyl)-4-methylcyclohexan-1-one

C13H15ClFNO — CID 139573780

IUPAC(4S)-2-amino-2-(5-chloro-2-fluorophenyl)-4-methylcyclohexan-1-one
SMILESC[C@H]1CCC(=O)C(N)(c2cc(Cl)ccc2F)C1
InChIInChI=1S/C13H15ClFNO/c1-8-2-5-12(17)13(16,7-8)10-6-9(14)3-4-11(10)15/h3-4,6,8H,2,5,7,16H2,1H3/t8-,13?/m0/s1
InChIKeyGUNZUMYQJUYPSL-OADYLZGLSA-N
MW255.72 g/mol
LogP3.02
Rot. Bonds1

About (4S)-2-amino-2-(5-chloro-2-fluorophenyl)-4-methylcyclohexan-1-one

(4S)-2-amino-2-(5-chloro-2-fluorophenyl)-4-methylcyclohexan-1-one (PubChem CID 139573780) has the molecular formula C13H15ClFNO and a molecular weight of 255.72 g/mol. Its IUPAC name is (4S)-2-amino-2-(5-chloro-2-fluorophenyl)-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name(4S)-2-amino-2-(5-chloro-2-fluorophenyl)-4-methylcyclohexan-1-one
PubChem CID139573780
Molecular FormulaC13H15ClFNO
Molecular Weight255.72 g/mol
Exact Mass255.08
IUPAC Name(4S)-2-amino-2-(5-chloro-2-fluorophenyl)-4-methylcyclohexan-1-one
SMILESC[C@H]1CCC(=O)C(N)(c2cc(Cl)ccc2F)C1
InChIInChI=1S/C13H15ClFNO/c1-8-2-5-12(17)13(16,7-8)10-6-9(14)3-4-11(10)15/h3-4,6,8H,2,5,7,16H2,1H3/t8-,13?/m0/s1
InChIKeyGUNZUMYQJUYPSL-OADYLZGLSA-N
XLogP3.02
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-(5-chloro-2-fluorophenyl)-4-methylcyclohexan-1-one?
The IUPAC name of (4S)-2-amino-2-(5-chloro-2-fluorophenyl)-4-methylcyclohexan-1-one (CID 139573780) is (4S)-2-amino-2-(5-chloro-2-fluorophenyl)-4-methylcyclohexan-1-one.
What is the SMILES notation for (4S)-2-amino-2-(5-chloro-2-fluorophenyl)-4-methylcyclohexan-1-one?
The canonical SMILES for (4S)-2-amino-2-(5-chloro-2-fluorophenyl)-4-methylcyclohexan-1-one is C[C@H]1CCC(=O)C(N)(c2cc(Cl)ccc2F)C1.
What is the InChIKey of (4S)-2-amino-2-(5-chloro-2-fluorophenyl)-4-methylcyclohexan-1-one?
The InChIKey is GUNZUMYQJUYPSL-OADYLZGLSA-N. The full InChI is InChI=1S/C13H15ClFNO/c1-8-2-5-12(17)13(16,7-8)10-6-9(14)3-4-11(10)15/h3-4,6,8H,2,5,7,16H2,1H3/t8-,13?/m0/s1.
What are the key properties of (4S)-2-amino-2-(5-chloro-2-fluorophenyl)-4-methylcyclohexan-1-one?
(4S)-2-amino-2-(5-chloro-2-fluorophenyl)-4-methylcyclohexan-1-one has a molecular weight of 255.72 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-2-(5-chloro-2-fluorophenyl)-4-methylcyclohexan-1-one is sourced from PubChem (CID 139573780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).