4-amino-1-(2-chloro-3-fluorophenyl)-3-phenylbutan-2-one

C16H15ClFNO — CID 116567097

IUPAC4-amino-1-(2-chloro-3-fluorophenyl)-3-phenylbutan-2-one
SMILESNCC(C(=O)Cc1cccc(F)c1Cl)c1ccccc1
InChIInChI=1S/C16H15ClFNO/c17-16-12(7-4-8-14(16)18)9-15(20)13(10-19)11-5-2-1-3-6-11/h1-8,13H,9-10,19H2
InChIKeyNOHOFKIWQFDOSF-UHFFFAOYSA-N
MW291.75 g/mol
LogP3.33
Rot. Bonds5

About 4-amino-1-(2-chloro-3-fluorophenyl)-3-phenylbutan-2-one

4-amino-1-(2-chloro-3-fluorophenyl)-3-phenylbutan-2-one (PubChem CID 116567097) has the molecular formula C16H15ClFNO and a molecular weight of 291.75 g/mol. Its IUPAC name is 4-amino-1-(2-chloro-3-fluorophenyl)-3-phenylbutan-2-one.

Molecular Properties

Compound Name4-amino-1-(2-chloro-3-fluorophenyl)-3-phenylbutan-2-one
PubChem CID116567097
Molecular FormulaC16H15ClFNO
Molecular Weight291.75 g/mol
Exact Mass291.08
IUPAC Name4-amino-1-(2-chloro-3-fluorophenyl)-3-phenylbutan-2-one
SMILESNCC(C(=O)Cc1cccc(F)c1Cl)c1ccccc1
InChIInChI=1S/C16H15ClFNO/c17-16-12(7-4-8-14(16)18)9-15(20)13(10-19)11-5-2-1-3-6-11/h1-8,13H,9-10,19H2
InChIKeyNOHOFKIWQFDOSF-UHFFFAOYSA-N
XLogP3.33
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.75
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-amino-1-(2-chloro-3-fluorophenyl)-3-phenylbutan-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-phenylpentan-2-one
CID 115797326
3-(aminomethyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one
CID 116575236
4-amino-1-(4-chloro-3-fluorophenyl)-3-phenylbutan-2-one
CID 107889994
4-amino-1-(5-bromo-2-fluorophenyl)-3-phenylbutan-2-one
CID 116567136
1-(2-chloro-3-fluorophenyl)-3,4-dimethylpentan-2-one
CID 115797412
3-(2-chloro-3-fluorophenyl)-2-(4-fluorophenyl)propanoic acid
CID 115983260
3-amino-N-[2-(2-fluorophenyl)ethyl]-2-phenylpropanamide
CID 62877979
3-amino-N-(3,5-dichloro-4-fluorophenyl)-2-phenylpropanamide
CID 107574522
3-(2-chloro-3-fluorophenyl)-2-(3-chlorophenyl)propanoic acid
CID 115983264
1-amino-3-(2-chloro-3-fluorophenyl)propan-2-ol
CID 112653165
4-amino-3-phenyl-1-pyridin-4-ylbutan-2-one
CID 116567147
2-(2-chloro-3-fluorophenyl)-1-(2,6-difluorophenyl)ethanone
CID 112653372

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-chloro-3-fluorophenyl)-3-phenylbutan-2-one?
The IUPAC name of 4-amino-1-(2-chloro-3-fluorophenyl)-3-phenylbutan-2-one (CID 116567097) is 4-amino-1-(2-chloro-3-fluorophenyl)-3-phenylbutan-2-one.
What is the SMILES notation for 4-amino-1-(2-chloro-3-fluorophenyl)-3-phenylbutan-2-one?
The canonical SMILES for 4-amino-1-(2-chloro-3-fluorophenyl)-3-phenylbutan-2-one is NCC(C(=O)Cc1cccc(F)c1Cl)c1ccccc1.
What is the InChIKey of 4-amino-1-(2-chloro-3-fluorophenyl)-3-phenylbutan-2-one?
The InChIKey is NOHOFKIWQFDOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO/c17-16-12(7-4-8-14(16)18)9-15(20)13(10-19)11-5-2-1-3-6-11/h1-8,13H,9-10,19H2.
What are the key properties of 4-amino-1-(2-chloro-3-fluorophenyl)-3-phenylbutan-2-one?
4-amino-1-(2-chloro-3-fluorophenyl)-3-phenylbutan-2-one has a molecular weight of 291.75 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-chloro-3-fluorophenyl)-3-phenylbutan-2-one is sourced from PubChem (CID 116567097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).