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

C12H16F3NO — CID 123950583

IUPAC2,2-dimethyl-N-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide
SMILESCC(C)(C)C(=O)NC1=CC=CC(C(F)(F)F)C1
InChIInChI=1S/C12H16F3NO/c1-11(2,3)10(17)16-9-6-4-5-8(7-9)12(13,14)15/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyGDUONGFMPMWQPI-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.17
Rot. Bonds1

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

2,2-dimethyl-N-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide (PubChem CID 123950583) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 2,2-dimethyl-N-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide
PubChem CID123950583
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name2,2-dimethyl-N-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide
SMILESCC(C)(C)C(=O)NC1=CC=CC(C(F)(F)F)C1
InChIInChI=1S/C12H16F3NO/c1-11(2,3)10(17)16-9-6-4-5-8(7-9)12(13,14)15/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyGDUONGFMPMWQPI-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-tert-butyl-1-fluorocyclohexa-2,4-diene-1-carboxamide
CID 19418905
5-fluoro-6-methylidene-3-propan-2-yl-3H-pyridin-2-one
CID 118446180
3,3-dimethyl-N-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]butanamide
CID 123172088
N-[4-chloro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-2,2-dimethylpropanamide
CID 123658305
N-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetamide
CID 126661691
N-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetamide
CID 126663639
N-cyclohexa-1,3-dien-1-yl-2,2,3,3,4,4,4-heptafluorobutanamide
CID 139438484
3,3,3-trifluoro-N-(6-methyl-4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide
CID 143458448
N-(4-fluorocyclohexa-1,3-dien-1-yl)-3-methylbutanamide
CID 144162091
N-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetamide
CID 162559078
(2R,3E)-N-(4-bromocyclohexa-1,3-dien-1-yl)-6-fluoro-2-methylocta-3,7-dienamide
CID 163411039
(3Z,5E)-5-(difluoromethyl)-N-[(3E)-4-methylhexa-1,3,5-trien-3-yl]hepta-3,5-dienamide
CID 163950109

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide (CID 123950583) is 2,2-dimethyl-N-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide is CC(C)(C)C(=O)NC1=CC=CC(C(F)(F)F)C1.
What is the InChIKey of 2,2-dimethyl-N-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide?
The InChIKey is GDUONGFMPMWQPI-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/h4-6,8H,7H2,1-3H3,(H,16,17).
What are the key properties of 2,2-dimethyl-N-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide?
2,2-dimethyl-N-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide has a molecular weight of 247.26 g/mol, XLogP of 3.17, 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-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide is sourced from PubChem (CID 123950583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).