2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide

C13H16F3NO — CID 68824429

IUPAC2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCCC(C)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO/c1-3-9(2)12(18)17-8-10-4-6-11(7-5-10)13(14,15)16/h4-7,9H,3,8H2,1-2H3,(H,17,18)
InChIKeyWWBHYTVSVLZVRI-UHFFFAOYSA-N
MW259.27 g/mol
LogP3.37
Rot. Bonds4

About 2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide

2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 68824429) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID68824429
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCCC(C)C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO/c1-3-9(2)12(18)17-8-10-4-6-11(7-5-10)13(14,15)16/h4-7,9H,3,8H2,1-2H3,(H,17,18)
InChIKeyWWBHYTVSVLZVRI-UHFFFAOYSA-N
XLogP3.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of 2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (CID 68824429) is 2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for 2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide is CCC(C)C(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is WWBHYTVSVLZVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-3-9(2)12(18)17-8-10-4-6-11(7-5-10)13(14,15)16/h4-7,9H,3,8H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 259.27 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 68824429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).