3-[(4-cyano-2,6-difluorophenyl)methylamino]butanamide

C12H13F2N3O — CID 107038987

IUPAC3-[(4-cyano-2,6-difluorophenyl)methylamino]butanamide
SMILESCC(CC(N)=O)NCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C12H13F2N3O/c1-7(2-12(16)18)17-6-9-10(13)3-8(5-15)4-11(9)14/h3-4,7,17H,2,6H2,1H3,(H2,16,18)
InChIKeyIAAUQJGIHHNEKQ-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.19
Rot. Bonds5

About 3-[(4-cyano-2,6-difluorophenyl)methylamino]butanamide

3-[(4-cyano-2,6-difluorophenyl)methylamino]butanamide (PubChem CID 107038987) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-[(4-cyano-2,6-difluorophenyl)methylamino]butanamide.

Molecular Properties

Compound Name3-[(4-cyano-2,6-difluorophenyl)methylamino]butanamide
PubChem CID107038987
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name3-[(4-cyano-2,6-difluorophenyl)methylamino]butanamide
SMILESCC(CC(N)=O)NCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C12H13F2N3O/c1-7(2-12(16)18)17-6-9-10(13)3-8(5-15)4-11(9)14/h3-4,7,17H,2,6H2,1H3,(H2,16,18)
InChIKeyIAAUQJGIHHNEKQ-UHFFFAOYSA-N
XLogP1.19
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]-4-methylpentanoate
CID 107037890
ethyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]propanoate
CID 107038183
3-(4-cyano-2-fluoroanilino)butanamide
CID 115685019
2-[(4-cyano-2,6-difluorophenyl)methylamino]-N-propylpropanamide
CID 107037878
4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-3,5-difluorobenzonitrile
CID 107038179
2-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethoxy]acetamide
CID 106235036
3,5-difluoro-4-[(1-pyridin-2-ylethylamino)methyl]benzonitrile
CID 107037642
3,5-difluoro-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile
CID 106348887
4-[(4-cyano-2,6-difluorophenyl)methylamino]benzamide
CID 107037509
3,5-difluoro-4-[(1-pyridin-4-ylethylamino)methyl]benzonitrile
CID 107037630
N-(5-cyano-3-fluoro-2-methylphenyl)-3-(ethylamino)butanamide
CID 62838481
3-[(2,3,6-trichlorophenyl)methylamino]butanamide
CID 113250261

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyano-2,6-difluorophenyl)methylamino]butanamide?
The IUPAC name of 3-[(4-cyano-2,6-difluorophenyl)methylamino]butanamide (CID 107038987) is 3-[(4-cyano-2,6-difluorophenyl)methylamino]butanamide.
What is the SMILES notation for 3-[(4-cyano-2,6-difluorophenyl)methylamino]butanamide?
The canonical SMILES for 3-[(4-cyano-2,6-difluorophenyl)methylamino]butanamide is CC(CC(N)=O)NCc1c(F)cc(C#N)cc1F.
What is the InChIKey of 3-[(4-cyano-2,6-difluorophenyl)methylamino]butanamide?
The InChIKey is IAAUQJGIHHNEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O/c1-7(2-12(16)18)17-6-9-10(13)3-8(5-15)4-11(9)14/h3-4,7,17H,2,6H2,1H3,(H2,16,18).
What are the key properties of 3-[(4-cyano-2,6-difluorophenyl)methylamino]butanamide?
3-[(4-cyano-2,6-difluorophenyl)methylamino]butanamide has a molecular weight of 253.25 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyano-2,6-difluorophenyl)methylamino]butanamide is sourced from PubChem (CID 107038987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).