4-[2-(2,5-difluorophenyl)ethylamino]butan-2-one

C12H15F2NO — CID 115235909

IUPAC4-[2-(2,5-difluorophenyl)ethylamino]butan-2-one
SMILESCC(=O)CCNCCc1cc(F)ccc1F
InChIInChI=1S/C12H15F2NO/c1-9(16)4-6-15-7-5-10-8-11(13)2-3-12(10)14/h2-3,8,15H,4-7H2,1H3
InChIKeyCLSVWOHBDYWMCP-UHFFFAOYSA-N
MW227.25 g/mol
LogP2.08
Rot. Bonds6

About 4-[2-(2,5-difluorophenyl)ethylamino]butan-2-one

4-[2-(2,5-difluorophenyl)ethylamino]butan-2-one (PubChem CID 115235909) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is 4-[2-(2,5-difluorophenyl)ethylamino]butan-2-one.

Molecular Properties

Compound Name4-[2-(2,5-difluorophenyl)ethylamino]butan-2-one
PubChem CID115235909
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name4-[2-(2,5-difluorophenyl)ethylamino]butan-2-one
SMILESCC(=O)CCNCCc1cc(F)ccc1F
InChIInChI=1S/C12H15F2NO/c1-9(16)4-6-15-7-5-10-8-11(13)2-3-12(10)14/h2-3,8,15H,4-7H2,1H3
InChIKeyCLSVWOHBDYWMCP-UHFFFAOYSA-N
XLogP2.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-(2,5-difluorophenyl)ethylamino]butan-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

5-[2-(2,5-difluorophenyl)ethylamino]pentan-2-one
CID 115236677
N'-[2-(2,5-difluorophenyl)ethyl]ethane-1,2-diamine
CID 115195405
5-[2-(5-fluoro-2-methoxyphenyl)ethylamino]pentan-2-one
CID 115236659
N-[2-(2,5-difluorophenyl)ethyl]propanamide
CID 71113752
2-(2,5-difluorophenyl)ethylurea
CID 115168493
3-[2-(2,5-difluorophenyl)ethylamino]-2,2-dimethylpropan-1-ol
CID 115135457
2-[2-(2,5-difluorophenyl)ethylamino]-2-methylpropanoic acid
CID 115128075
2-amino-N-[2-(2,5-difluorophenyl)ethyl]propanamide
CID 115152492
N-[2-(2,5-difluorophenyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 110788175
1-[2-(2,5-difluorophenyl)ethyl]-3-(2-hydroxyethyl)urea
CID 111573173
2-amino-N-[2-(2,5-difluorophenyl)ethyl]acetamide
CID 82492756
4-(2,4-difluorophenyl)butan-2-one
CID 62197971

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-difluorophenyl)ethylamino]butan-2-one?
The IUPAC name of 4-[2-(2,5-difluorophenyl)ethylamino]butan-2-one (CID 115235909) is 4-[2-(2,5-difluorophenyl)ethylamino]butan-2-one.
What is the SMILES notation for 4-[2-(2,5-difluorophenyl)ethylamino]butan-2-one?
The canonical SMILES for 4-[2-(2,5-difluorophenyl)ethylamino]butan-2-one is CC(=O)CCNCCc1cc(F)ccc1F.
What is the InChIKey of 4-[2-(2,5-difluorophenyl)ethylamino]butan-2-one?
The InChIKey is CLSVWOHBDYWMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO/c1-9(16)4-6-15-7-5-10-8-11(13)2-3-12(10)14/h2-3,8,15H,4-7H2,1H3.
What are the key properties of 4-[2-(2,5-difluorophenyl)ethylamino]butan-2-one?
4-[2-(2,5-difluorophenyl)ethylamino]butan-2-one has a molecular weight of 227.25 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-difluorophenyl)ethylamino]butan-2-one is sourced from PubChem (CID 115235909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).