3-methyl-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanamide

C12H16F3NO — CID 143041826

IUPAC3-methyl-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanamide
SMILESCC(C)CC(=O)NC1C=C(C(F)(F)F)C=CC1
InChIInChI=1S/C12H16F3NO/c1-8(2)6-11(17)16-10-5-3-4-9(7-10)12(13,14)15/h3-4,7-8,10H,5-6H2,1-2H3,(H,16,17)
InChIKeyXHTHQWQMCNHUNG-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.97
Rot. Bonds3

About 3-methyl-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanamide

3-methyl-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanamide (PubChem CID 143041826) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 3-methyl-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanamide
PubChem CID143041826
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name3-methyl-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanamide
SMILESCC(C)CC(=O)NC1C=C(C(F)(F)F)C=CC1
InChIInChI=1S/C12H16F3NO/c1-8(2)6-11(17)16-10-5-3-4-9(7-10)12(13,14)15/h3-4,7-8,10H,5-6H2,1-2H3,(H,16,17)
InChIKeyXHTHQWQMCNHUNG-UHFFFAOYSA-N
XLogP2.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanamide?
The IUPAC name of 3-methyl-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanamide (CID 143041826) is 3-methyl-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanamide.
What is the SMILES notation for 3-methyl-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanamide?
The canonical SMILES for 3-methyl-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanamide is CC(C)CC(=O)NC1C=C(C(F)(F)F)C=CC1.
What is the InChIKey of 3-methyl-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanamide?
The InChIKey is XHTHQWQMCNHUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-8(2)6-11(17)16-10-5-3-4-9(7-10)12(13,14)15/h3-4,7-8,10H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanamide?
3-methyl-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanamide has a molecular weight of 247.26 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butanamide is sourced from PubChem (CID 143041826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).