3,3-dimethyl-N-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]butanamide

C13H18F3NO — CID 123172088

IUPAC3,3-dimethyl-N-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]butanamide
SMILESCC(C)(C)CC(=O)NC1=C(C(F)(F)F)CCC=C1
InChIInChI=1S/C13H18F3NO/c1-12(2,3)8-11(18)17-10-7-5-4-6-9(10)13(14,15)16/h5,7H,4,6,8H2,1-3H3,(H,17,18)
InChIKeyBPKFEZVWFLDEMF-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.71
Rot. Bonds2

About 3,3-dimethyl-N-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]butanamide

3,3-dimethyl-N-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]butanamide (PubChem CID 123172088) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 3,3-dimethyl-N-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]butanamide
PubChem CID123172088
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name3,3-dimethyl-N-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]butanamide
SMILESCC(C)(C)CC(=O)NC1=C(C(F)(F)F)CCC=C1
InChIInChI=1S/C13H18F3NO/c1-12(2,3)8-11(18)17-10-7-5-4-6-9(10)13(14,15)16/h5,7H,4,6,8H2,1-3H3,(H,17,18)
InChIKeyBPKFEZVWFLDEMF-UHFFFAOYSA-N
XLogP3.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]butanamide (CID 123172088) is 3,3-dimethyl-N-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]butanamide is CC(C)(C)CC(=O)NC1=C(C(F)(F)F)CCC=C1.
What is the InChIKey of 3,3-dimethyl-N-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]butanamide?
The InChIKey is BPKFEZVWFLDEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-12(2,3)8-11(18)17-10-7-5-4-6-9(10)13(14,15)16/h5,7H,4,6,8H2,1-3H3,(H,17,18).
What are the key properties of 3,3-dimethyl-N-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]butanamide?
3,3-dimethyl-N-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]butanamide has a molecular weight of 261.29 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]butanamide is sourced from PubChem (CID 123172088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).