N-(1-cyanobutyl)-2,4-difluoro-5-methylbenzamide

C13H14F2N2O — CID 113249764

IUPACN-(1-cyanobutyl)-2,4-difluoro-5-methylbenzamide
SMILESCCCC(C#N)NC(=O)c1cc(C)c(F)cc1F
InChIInChI=1S/C13H14F2N2O/c1-3-4-9(7-16)17-13(18)10-5-8(2)11(14)6-12(10)15/h5-6,9H,3-4H2,1-2H3,(H,17,18)
InChIKeyVVIBEVRSBTVXDH-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.70
Rot. Bonds4

About N-(1-cyanobutyl)-2,4-difluoro-5-methylbenzamide

N-(1-cyanobutyl)-2,4-difluoro-5-methylbenzamide (PubChem CID 113249764) has the molecular formula C13H14F2N2O and a molecular weight of 252.26 g/mol. Its IUPAC name is N-(1-cyanobutyl)-2,4-difluoro-5-methylbenzamide.

Molecular Properties

Compound NameN-(1-cyanobutyl)-2,4-difluoro-5-methylbenzamide
PubChem CID113249764
Molecular FormulaC13H14F2N2O
Molecular Weight252.26 g/mol
Exact Mass252.11
IUPAC NameN-(1-cyanobutyl)-2,4-difluoro-5-methylbenzamide
SMILESCCCC(C#N)NC(=O)c1cc(C)c(F)cc1F
InChIInChI=1S/C13H14F2N2O/c1-3-4-9(7-16)17-13(18)10-5-8(2)11(14)6-12(10)15/h5-6,9H,3-4H2,1-2H3,(H,17,18)
InChIKeyVVIBEVRSBTVXDH-UHFFFAOYSA-N
XLogP2.70
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-cyanobutyl)-4-hydroxy-2-methylbenzamide
CID 103865389
2,4-difluoro-N-(1-hydroxypentan-3-yl)-5-methylbenzamide
CID 109478990
N-(1-cyanobutyl)-3,6-dimethylpyridazine-4-carboxamide
CID 113344554
N-(1-cyanobutyl)-3-hydroxy-2-methylbenzamide
CID 82829779
N-(1-cyanobutyl)-2-methylquinoline-4-carboxamide
CID 60549944
2,4-difluoro-N-hex-1-yn-3-ylbenzamide
CID 103528717
5-amino-2,4-difluoro-N-hexan-3-ylbenzamide
CID 62092925
N-(1-cyanobutyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 103893927
4-chloro-2-fluoro-N-hex-1-yn-3-ylbenzamide
CID 103528497
5-amino-2-fluoro-N-hex-1-yn-3-ylbenzamide
CID 106223460
2-chloro-N-(1-cyanobutyl)-6-methylpyridine-4-carboxamide
CID 104952754
3-chloro-N-(1-cyanobutyl)pyridine-4-carboxamide
CID 66462809

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanobutyl)-2,4-difluoro-5-methylbenzamide?
The IUPAC name of N-(1-cyanobutyl)-2,4-difluoro-5-methylbenzamide (CID 113249764) is N-(1-cyanobutyl)-2,4-difluoro-5-methylbenzamide.
What is the SMILES notation for N-(1-cyanobutyl)-2,4-difluoro-5-methylbenzamide?
The canonical SMILES for N-(1-cyanobutyl)-2,4-difluoro-5-methylbenzamide is CCCC(C#N)NC(=O)c1cc(C)c(F)cc1F.
What is the InChIKey of N-(1-cyanobutyl)-2,4-difluoro-5-methylbenzamide?
The InChIKey is VVIBEVRSBTVXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O/c1-3-4-9(7-16)17-13(18)10-5-8(2)11(14)6-12(10)15/h5-6,9H,3-4H2,1-2H3,(H,17,18).
What are the key properties of N-(1-cyanobutyl)-2,4-difluoro-5-methylbenzamide?
N-(1-cyanobutyl)-2,4-difluoro-5-methylbenzamide has a molecular weight of 252.26 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanobutyl)-2,4-difluoro-5-methylbenzamide is sourced from PubChem (CID 113249764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).