N-[1-(3,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2,2,2-trifluoroacetamide

C12H16F3NO — CID 163710931

IUPACN-[1-(3,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2,2,2-trifluoroacetamide
SMILESCC1=CC(C(C)NC(=O)C(F)(F)F)CC(C)=C1
InChIInChI=1S/C12H16F3NO/c1-7-4-8(2)6-10(5-7)9(3)16-11(17)12(13,14)15/h4-5,9-10H,6H2,1-3H3,(H,16,17)
InChIKeyKJDOHVQVTQRJMJ-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.97
Rot. Bonds2

About N-[1-(3,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2,2,2-trifluoroacetamide

N-[1-(3,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2,2,2-trifluoroacetamide (PubChem CID 163710931) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is N-[1-(3,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-(3,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2,2,2-trifluoroacetamide
PubChem CID163710931
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC NameN-[1-(3,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2,2,2-trifluoroacetamide
SMILESCC1=CC(C(C)NC(=O)C(F)(F)F)CC(C)=C1
InChIInChI=1S/C12H16F3NO/c1-7-4-8(2)6-10(5-7)9(3)16-11(17)12(13,14)15/h4-5,9-10H,6H2,1-3H3,(H,16,17)
InChIKeyKJDOHVQVTQRJMJ-UHFFFAOYSA-N
XLogP2.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
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 N-[1-(3,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-(3,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2,2,2-trifluoroacetamide (CID 163710931) is N-[1-(3,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-(3,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-(3,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2,2,2-trifluoroacetamide is CC1=CC(C(C)NC(=O)C(F)(F)F)CC(C)=C1.
What is the InChIKey of N-[1-(3,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is KJDOHVQVTQRJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-7-4-8(2)6-10(5-7)9(3)16-11(17)12(13,14)15/h4-5,9-10H,6H2,1-3H3,(H,16,17).
What are the key properties of N-[1-(3,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2,2,2-trifluoroacetamide?
N-[1-(3,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 247.26 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 163710931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).