(3S,4R)-3-[(2-chloro-6-fluorophenyl)methylamino]-4-methylpiperidin-2-one

C13H16ClFN2O — CID 124626401

IUPAC(3S,4R)-3-[(2-chloro-6-fluorophenyl)methylamino]-4-methylpiperidin-2-one
SMILESC[C@@H]1CCNC(=O)[C@H]1NCc1c(F)cccc1Cl
InChIInChI=1S/C13H16ClFN2O/c1-8-5-6-16-13(18)12(8)17-7-9-10(14)3-2-4-11(9)15/h2-4,8,12,17H,5-7H2,1H3,(H,16,18)/t8-,12+/m1/s1
InChIKeyPTGMXOPPAAAUCZ-PELKAZGASA-N
MW270.73 g/mol
LogP2.09
Rot. Bonds3

About (3S,4R)-3-[(2-chloro-6-fluorophenyl)methylamino]-4-methylpiperidin-2-one

(3S,4R)-3-[(2-chloro-6-fluorophenyl)methylamino]-4-methylpiperidin-2-one (PubChem CID 124626401) has the molecular formula C13H16ClFN2O and a molecular weight of 270.73 g/mol. Its IUPAC name is (3S,4R)-3-[(2-chloro-6-fluorophenyl)methylamino]-4-methylpiperidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[(2-chloro-6-fluorophenyl)methylamino]-4-methylpiperidin-2-one
PubChem CID124626401
Molecular FormulaC13H16ClFN2O
Molecular Weight270.73 g/mol
Exact Mass270.09
IUPAC Name(3S,4R)-3-[(2-chloro-6-fluorophenyl)methylamino]-4-methylpiperidin-2-one
SMILESC[C@@H]1CCNC(=O)[C@H]1NCc1c(F)cccc1Cl
InChIInChI=1S/C13H16ClFN2O/c1-8-5-6-16-13(18)12(8)17-7-9-10(14)3-2-4-11(9)15/h2-4,8,12,17H,5-7H2,1H3,(H,16,18)/t8-,12+/m1/s1
InChIKeyPTGMXOPPAAAUCZ-PELKAZGASA-N
XLogP2.09
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.73
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-3-methylcyclopentan-1-amine
CID 115652971
N-[(2-chloro-6-fluorophenyl)methyl]cycloheptanamine
CID 4720325
3-[(2-chloro-6-fluorophenyl)methylamino]oxolan-2-one
CID 43824109
5-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidin-2-one
CID 3024933
3-[(2-chloro-6-fluorophenyl)methylamino]-2,2-dimethylcyclobutan-1-ol
CID 115976632
(3S)-N-[(2-chloro-6-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 834291
N-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79861477
N-[(2-chloro-6-fluorophenyl)methyl]-1-cyclohexylmethanamine
CID 43215545
N-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropylpiperidin-4-amine
CID 43234137
N-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 43181892
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 94081838
N-[(2,6-dichlorophenyl)methyl]-2-methylcyclopentan-1-amine
CID 63277735

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(2-chloro-6-fluorophenyl)methylamino]-4-methylpiperidin-2-one?
The IUPAC name of (3S,4R)-3-[(2-chloro-6-fluorophenyl)methylamino]-4-methylpiperidin-2-one (CID 124626401) is (3S,4R)-3-[(2-chloro-6-fluorophenyl)methylamino]-4-methylpiperidin-2-one.
What is the SMILES notation for (3S,4R)-3-[(2-chloro-6-fluorophenyl)methylamino]-4-methylpiperidin-2-one?
The canonical SMILES for (3S,4R)-3-[(2-chloro-6-fluorophenyl)methylamino]-4-methylpiperidin-2-one is C[C@@H]1CCNC(=O)[C@H]1NCc1c(F)cccc1Cl.
What is the InChIKey of (3S,4R)-3-[(2-chloro-6-fluorophenyl)methylamino]-4-methylpiperidin-2-one?
The InChIKey is PTGMXOPPAAAUCZ-PELKAZGASA-N. The full InChI is InChI=1S/C13H16ClFN2O/c1-8-5-6-16-13(18)12(8)17-7-9-10(14)3-2-4-11(9)15/h2-4,8,12,17H,5-7H2,1H3,(H,16,18)/t8-,12+/m1/s1.
What are the key properties of (3S,4R)-3-[(2-chloro-6-fluorophenyl)methylamino]-4-methylpiperidin-2-one?
(3S,4R)-3-[(2-chloro-6-fluorophenyl)methylamino]-4-methylpiperidin-2-one has a molecular weight of 270.73 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(2-chloro-6-fluorophenyl)methylamino]-4-methylpiperidin-2-one is sourced from PubChem (CID 124626401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).