1-(2,5-difluorophenyl)-3-(methylamino)butan-2-one

C11H13F2NO — CID 116564926

IUPAC1-(2,5-difluorophenyl)-3-(methylamino)butan-2-one
SMILESCNC(C)C(=O)Cc1cc(F)ccc1F
InChIInChI=1S/C11H13F2NO/c1-7(14-2)11(15)6-8-5-9(12)3-4-10(8)13/h3-5,7,14H,6H2,1-2H3
InChIKeyNCKBBTMREUBCGE-UHFFFAOYSA-N
MW213.23 g/mol
LogP1.68
Rot. Bonds4

About 1-(2,5-difluorophenyl)-3-(methylamino)butan-2-one

1-(2,5-difluorophenyl)-3-(methylamino)butan-2-one (PubChem CID 116564926) has the molecular formula C11H13F2NO and a molecular weight of 213.23 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-(methylamino)butan-2-one.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-(methylamino)butan-2-one
PubChem CID116564926
Molecular FormulaC11H13F2NO
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name1-(2,5-difluorophenyl)-3-(methylamino)butan-2-one
SMILESCNC(C)C(=O)Cc1cc(F)ccc1F
InChIInChI=1S/C11H13F2NO/c1-7(14-2)11(15)6-8-5-9(12)3-4-10(8)13/h3-5,7,14H,6H2,1-2H3
InChIKeyNCKBBTMREUBCGE-UHFFFAOYSA-N
XLogP1.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2,5-difluorophenyl)-3-(methylamino)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

1-(5-fluoro-2-methylphenyl)-3-(methylamino)butan-2-one
CID 105376561
3-(2,5-difluorophenyl)-1,1-dimethoxypropan-2-one
CID 79493020
2-(2,5-difluorophenyl)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120831286
2-[(2,5-difluorophenyl)methylamino]-N-methylpropanamide
CID 61057988
3-amino-1-(2,5-difluorophenyl)-4,4-dimethylpentan-2-one
CID 116611396
propan-2-yl 3-(2,5-difluorophenyl)-2-oxopropanoate
CID 18370385
1-(2,5-difluorophenyl)-3-propan-2-ylsulfanylpropan-2-one
CID 65134795
3-[(2,5-difluorophenyl)methylamino]-2-(methylamino)propanoic acid
CID 115256098
N-[(2S)-1-aminopropan-2-yl]-2-(2,5-difluorophenyl)acetamide;hydrochloride
CID 120507911
2-(2,5-difluorophenyl)acetate
CID 6951702
2-(2,5-difluorophenyl)acetamide
CID 21245498
2-ethyl-1,4-difluorobenzene
CID 23202513

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-(methylamino)butan-2-one?
The IUPAC name of 1-(2,5-difluorophenyl)-3-(methylamino)butan-2-one (CID 116564926) is 1-(2,5-difluorophenyl)-3-(methylamino)butan-2-one.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-(methylamino)butan-2-one?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-(methylamino)butan-2-one is CNC(C)C(=O)Cc1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-(methylamino)butan-2-one?
The InChIKey is NCKBBTMREUBCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO/c1-7(14-2)11(15)6-8-5-9(12)3-4-10(8)13/h3-5,7,14H,6H2,1-2H3.
What are the key properties of 1-(2,5-difluorophenyl)-3-(methylamino)butan-2-one?
1-(2,5-difluorophenyl)-3-(methylamino)butan-2-one has a molecular weight of 213.23 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-(methylamino)butan-2-one is sourced from PubChem (CID 116564926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).