2,2-dimethyl-N-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide

C12H16F3NO — CID 173182618

IUPAC2,2-dimethyl-N-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide
SMILESCC(C)(C)C(=O)NC1=CC(C(F)(F)F)=CCC1
InChIInChI=1S/C12H16F3NO/c1-11(2,3)10(17)16-9-6-4-5-8(7-9)12(13,14)15/h5,7H,4,6H2,1-3H3,(H,16,17)
InChIKeyWFTPWGZDIIYDCT-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.32
Rot. Bonds1

About 2,2-dimethyl-N-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide

2,2-dimethyl-N-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide (PubChem CID 173182618) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 2,2-dimethyl-N-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide
PubChem CID173182618
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name2,2-dimethyl-N-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide
SMILESCC(C)(C)C(=O)NC1=CC(C(F)(F)F)=CCC1
InChIInChI=1S/C12H16F3NO/c1-11(2,3)10(17)16-9-6-4-5-8(7-9)12(13,14)15/h5,7H,4,6H2,1-3H3,(H,16,17)
InChIKeyWFTPWGZDIIYDCT-UHFFFAOYSA-N
XLogP3.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide (CID 173182618) is 2,2-dimethyl-N-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide is CC(C)(C)C(=O)NC1=CC(C(F)(F)F)=CCC1.
What is the InChIKey of 2,2-dimethyl-N-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide?
The InChIKey is WFTPWGZDIIYDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-11(2,3)10(17)16-9-6-4-5-8(7-9)12(13,14)15/h5,7H,4,6H2,1-3H3,(H,16,17).
What are the key properties of 2,2-dimethyl-N-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide?
2,2-dimethyl-N-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide has a molecular weight of 247.26 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide is sourced from PubChem (CID 173182618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).