3-amino-1-(2-chloro-3-fluorophenyl)-3-methylpentan-2-one

C12H15ClFNO — CID 116590457

IUPAC3-amino-1-(2-chloro-3-fluorophenyl)-3-methylpentan-2-one
SMILESCCC(C)(N)C(=O)Cc1cccc(F)c1Cl
InChIInChI=1S/C12H15ClFNO/c1-3-12(2,15)10(16)7-8-5-4-6-9(14)11(8)13/h4-6H,3,7,15H2,1-2H3
InChIKeySXGAXAWZLVGCIV-UHFFFAOYSA-N
MW243.71 g/mol
LogP2.72
Rot. Bonds4

About 3-amino-1-(2-chloro-3-fluorophenyl)-3-methylpentan-2-one

3-amino-1-(2-chloro-3-fluorophenyl)-3-methylpentan-2-one (PubChem CID 116590457) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is 3-amino-1-(2-chloro-3-fluorophenyl)-3-methylpentan-2-one.

Molecular Properties

Compound Name3-amino-1-(2-chloro-3-fluorophenyl)-3-methylpentan-2-one
PubChem CID116590457
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC Name3-amino-1-(2-chloro-3-fluorophenyl)-3-methylpentan-2-one
SMILESCCC(C)(N)C(=O)Cc1cccc(F)c1Cl
InChIInChI=1S/C12H15ClFNO/c1-3-12(2,15)10(16)7-8-5-4-6-9(14)11(8)13/h4-6H,3,7,15H2,1-2H3
InChIKeySXGAXAWZLVGCIV-UHFFFAOYSA-N
XLogP2.72
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-amino-1-(2-chloro-3-fluorophenyl)-3-methylpentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-chloro-3-fluorophenyl)-3-hydroxy-3-methylbutan-2-one
CID 103446016
1-(2-chloro-3-fluorophenyl)-3-(ethylamino)-3-methylbutan-2-one
CID 116566201
1-(2-chloro-3-fluorophenyl)-4,4-dimethylpentan-2-one
CID 112653318
3-amino-1-(3-chlorophenyl)-3-methylpentan-2-one
CID 116590344
3-amino-1-(2-chlorophenyl)-3-methylhexan-2-one
CID 116557106
3-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 112653213
3-(aminomethyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one
CID 116575236
2-(2-chloro-3-fluorophenyl)-1-(2,6-difluorophenyl)ethanone
CID 112653372
1-(2-chloro-3-fluorophenyl)-3-(dimethylamino)propan-2-one
CID 112653367
1-(2,3-dichlorophenyl)-3,3-difluorobutan-2-one
CID 130757125
2-[(2-chloro-3-fluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid
CID 103974393
1-(2-chloro-3-fluorophenyl)-3,4-dimethylpentan-2-one
CID 115797412

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-chloro-3-fluorophenyl)-3-methylpentan-2-one?
The IUPAC name of 3-amino-1-(2-chloro-3-fluorophenyl)-3-methylpentan-2-one (CID 116590457) is 3-amino-1-(2-chloro-3-fluorophenyl)-3-methylpentan-2-one.
What is the SMILES notation for 3-amino-1-(2-chloro-3-fluorophenyl)-3-methylpentan-2-one?
The canonical SMILES for 3-amino-1-(2-chloro-3-fluorophenyl)-3-methylpentan-2-one is CCC(C)(N)C(=O)Cc1cccc(F)c1Cl.
What is the InChIKey of 3-amino-1-(2-chloro-3-fluorophenyl)-3-methylpentan-2-one?
The InChIKey is SXGAXAWZLVGCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO/c1-3-12(2,15)10(16)7-8-5-4-6-9(14)11(8)13/h4-6H,3,7,15H2,1-2H3.
What are the key properties of 3-amino-1-(2-chloro-3-fluorophenyl)-3-methylpentan-2-one?
3-amino-1-(2-chloro-3-fluorophenyl)-3-methylpentan-2-one has a molecular weight of 243.71 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-chloro-3-fluorophenyl)-3-methylpentan-2-one is sourced from PubChem (CID 116590457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).