N-[[3-cyano-4-(trifluoromethyl)phenyl]methyl]butanamide

C13H13F3N2O — CID 129091696

IUPACN-[[3-cyano-4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCCCC(=O)NCc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C13H13F3N2O/c1-2-3-12(19)18-8-9-4-5-11(13(14,15)16)10(6-9)7-17/h4-6H,2-3,8H2,1H3,(H,18,19)
InChIKeyPFGVHBPOBPUDHF-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.99
Rot. Bonds4

About N-[[3-cyano-4-(trifluoromethyl)phenyl]methyl]butanamide

N-[[3-cyano-4-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 129091696) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is N-[[3-cyano-4-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound NameN-[[3-cyano-4-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID129091696
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC NameN-[[3-cyano-4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCCCC(=O)NCc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C13H13F3N2O/c1-2-3-12(19)18-8-9-4-5-11(13(14,15)16)10(6-9)7-17/h4-6H,2-3,8H2,1H3,(H,18,19)
InChIKeyPFGVHBPOBPUDHF-UHFFFAOYSA-N
XLogP2.99
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-chloro-3-cyanophenyl)methyl]butanamide
CID 129091681
N-[[3-carbamimidoyl-4-(trifluoromethyl)phenyl]methyl]butanamide
CID 129091693
ethyl 2-[3-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654120
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide
CID 11668012
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
N-[(3-cyanophenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
CID 158626969
N-[(4-ethylphenyl)methyl]butanamide
CID 110779517
N-[(4-methylphenyl)methyl]butanamide
CID 835678
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N-propylacetamide
CID 61452628
N-[(4-bromophenyl)methyl]butanamide
CID 22503328
4-(hydroxymethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 118997715

Frequently Asked Questions

What is the IUPAC name of N-[[3-cyano-4-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of N-[[3-cyano-4-(trifluoromethyl)phenyl]methyl]butanamide (CID 129091696) is N-[[3-cyano-4-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for N-[[3-cyano-4-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for N-[[3-cyano-4-(trifluoromethyl)phenyl]methyl]butanamide is CCCC(=O)NCc1ccc(C(F)(F)F)c(C#N)c1.
What is the InChIKey of N-[[3-cyano-4-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is PFGVHBPOBPUDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c1-2-3-12(19)18-8-9-4-5-11(13(14,15)16)10(6-9)7-17/h4-6H,2-3,8H2,1H3,(H,18,19).
What are the key properties of N-[[3-cyano-4-(trifluoromethyl)phenyl]methyl]butanamide?
N-[[3-cyano-4-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 270.25 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-cyano-4-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 129091696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).