2-cyano-N-(2-cyano-4-fluorophenyl)butanamide

C12H10FN3O — CID 82015517

IUPAC2-cyano-N-(2-cyano-4-fluorophenyl)butanamide
SMILESCCC(C#N)C(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C12H10FN3O/c1-2-8(6-14)12(17)16-11-4-3-10(13)5-9(11)7-15/h3-5,8H,2H2,1H3,(H,16,17)
InChIKeyVQKZOLFVAKCPFZ-UHFFFAOYSA-N
MW231.23 g/mol
LogP2.19
Rot. Bonds3

About 2-cyano-N-(2-cyano-4-fluorophenyl)butanamide

2-cyano-N-(2-cyano-4-fluorophenyl)butanamide (PubChem CID 82015517) has the molecular formula C12H10FN3O and a molecular weight of 231.23 g/mol. Its IUPAC name is 2-cyano-N-(2-cyano-4-fluorophenyl)butanamide.

Molecular Properties

Compound Name2-cyano-N-(2-cyano-4-fluorophenyl)butanamide
PubChem CID82015517
Molecular FormulaC12H10FN3O
Molecular Weight231.23 g/mol
Exact Mass231.08
IUPAC Name2-cyano-N-(2-cyano-4-fluorophenyl)butanamide
SMILESCCC(C#N)C(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C12H10FN3O/c1-2-8(6-14)12(17)16-11-4-3-10(13)5-9(11)7-15/h3-5,8H,2H2,1H3,(H,16,17)
InChIKeyVQKZOLFVAKCPFZ-UHFFFAOYSA-N
XLogP2.19
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 97025761
N-(2-cyano-4-fluorophenyl)propanamide
CID 79952819
(2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid
CID 82016256
N-(2-cyano-4-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309883
3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic acid
CID 82683792
1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea
CID 78839868
1-(2-cyano-4-fluorophenyl)-3-(2,4-difluorophenyl)urea
CID 115279853
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-N-ethylacetamide
CID 78839111
(2R)-2-amino-N-(2-cyano-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 104908920
N-butan-2-yl-2-(2-cyano-4-fluoroanilino)propanamide
CID 82015893
N-(2-cyano-4-fluorophenyl)-3,3-dimethylbutanamide
CID 79953681
N-(2-cyano-4-fluorophenyl)-2,2,3,3-tetrafluoropropanamide
CID 103739884

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2-cyano-4-fluorophenyl)butanamide?
The IUPAC name of 2-cyano-N-(2-cyano-4-fluorophenyl)butanamide (CID 82015517) is 2-cyano-N-(2-cyano-4-fluorophenyl)butanamide.
What is the SMILES notation for 2-cyano-N-(2-cyano-4-fluorophenyl)butanamide?
The canonical SMILES for 2-cyano-N-(2-cyano-4-fluorophenyl)butanamide is CCC(C#N)C(=O)Nc1ccc(F)cc1C#N.
What is the InChIKey of 2-cyano-N-(2-cyano-4-fluorophenyl)butanamide?
The InChIKey is VQKZOLFVAKCPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O/c1-2-8(6-14)12(17)16-11-4-3-10(13)5-9(11)7-15/h3-5,8H,2H2,1H3,(H,16,17).
What are the key properties of 2-cyano-N-(2-cyano-4-fluorophenyl)butanamide?
2-cyano-N-(2-cyano-4-fluorophenyl)butanamide has a molecular weight of 231.23 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2-cyano-4-fluorophenyl)butanamide is sourced from PubChem (CID 82015517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).