(5S)-5-(4-chloro-2-fluorophenyl)-2-methyl-6-(methylamino)hexan-3-one

C14H19ClFNO — CID 163909185

IUPAC(5S)-5-(4-chloro-2-fluorophenyl)-2-methyl-6-(methylamino)hexan-3-one
SMILESCNC[C@@H](CC(=O)C(C)C)c1ccc(Cl)cc1F
InChIInChI=1S/C14H19ClFNO/c1-9(2)14(18)6-10(8-17-3)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,17H,6,8H2,1-3H3/t10-/m1/s1
InChIKeyQQPMPJPGMWVGCU-SNVBAGLBSA-N
MW271.76 g/mol
LogP3.40
Rot. Bonds6

About (5S)-5-(4-chloro-2-fluorophenyl)-2-methyl-6-(methylamino)hexan-3-one

(5S)-5-(4-chloro-2-fluorophenyl)-2-methyl-6-(methylamino)hexan-3-one (PubChem CID 163909185) has the molecular formula C14H19ClFNO and a molecular weight of 271.76 g/mol. Its IUPAC name is (5S)-5-(4-chloro-2-fluorophenyl)-2-methyl-6-(methylamino)hexan-3-one.

Molecular Properties

Compound Name(5S)-5-(4-chloro-2-fluorophenyl)-2-methyl-6-(methylamino)hexan-3-one
PubChem CID163909185
Molecular FormulaC14H19ClFNO
Molecular Weight271.76 g/mol
Exact Mass271.11
IUPAC Name(5S)-5-(4-chloro-2-fluorophenyl)-2-methyl-6-(methylamino)hexan-3-one
SMILESCNC[C@@H](CC(=O)C(C)C)c1ccc(Cl)cc1F
InChIInChI=1S/C14H19ClFNO/c1-9(2)14(18)6-10(8-17-3)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,17H,6,8H2,1-3H3/t10-/m1/s1
InChIKeyQQPMPJPGMWVGCU-SNVBAGLBSA-N
XLogP3.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.76
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-Chlorophenyl)-2-pyrrolidinone
CID 185490
4-Chloropentedrone
CID 132989289
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(S)-2-(4-chlorophenyl)-N,3-dimethylbutanamide
CID 46226106
Butyramide, 2-(p-chlorophenyl)-4-(dimethylamino)-2-isopropyl-
CID 26910
3-(4-Chlorophenyl)pyrrolidin-2-one
CID 54488848
1-Amino-3-(4-chloro-3-fluorophenyl)propan-2-one hydrochloride
CID 66922414
2-(3-Chlorophenyl)-N,3-dimethylbutanamide
CID 71924470
2-[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]-N-methylacetamide
CID 49823712
N-butyl-2-(4-chlorophenyl)acetamide
CID 2164377
(R)-4-(4-Chlorophenyl)pyrrolidin-2-one
CID 1221679
2-(2-chloro-6-fluorophenyl)-N-methylacetamide
CID 839127

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-chloro-2-fluorophenyl)-2-methyl-6-(methylamino)hexan-3-one?
The IUPAC name of (5S)-5-(4-chloro-2-fluorophenyl)-2-methyl-6-(methylamino)hexan-3-one (CID 163909185) is (5S)-5-(4-chloro-2-fluorophenyl)-2-methyl-6-(methylamino)hexan-3-one.
What is the SMILES notation for (5S)-5-(4-chloro-2-fluorophenyl)-2-methyl-6-(methylamino)hexan-3-one?
The canonical SMILES for (5S)-5-(4-chloro-2-fluorophenyl)-2-methyl-6-(methylamino)hexan-3-one is CNC[C@@H](CC(=O)C(C)C)c1ccc(Cl)cc1F.
What is the InChIKey of (5S)-5-(4-chloro-2-fluorophenyl)-2-methyl-6-(methylamino)hexan-3-one?
The InChIKey is QQPMPJPGMWVGCU-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H19ClFNO/c1-9(2)14(18)6-10(8-17-3)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,17H,6,8H2,1-3H3/t10-/m1/s1.
What are the key properties of (5S)-5-(4-chloro-2-fluorophenyl)-2-methyl-6-(methylamino)hexan-3-one?
(5S)-5-(4-chloro-2-fluorophenyl)-2-methyl-6-(methylamino)hexan-3-one has a molecular weight of 271.76 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-chloro-2-fluorophenyl)-2-methyl-6-(methylamino)hexan-3-one is sourced from PubChem (CID 163909185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).