3,3,3-trifluoro-N-(6-methyl-4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide

C10H12F3NOS — CID 143458448

IUPAC3,3,3-trifluoro-N-(6-methyl-4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide
SMILESCC1CC(S)=CC=C1NC(=O)CC(F)(F)F
InChIInChI=1S/C10H12F3NOS/c1-6-4-7(16)2-3-8(6)14-9(15)5-10(11,12)13/h2-3,6,16H,4-5H2,1H3,(H,14,15)
InChIKeyIDNZTHWPHAQYBZ-UHFFFAOYSA-N
MW251.27 g/mol
LogP2.79
Rot. Bonds2

About 3,3,3-trifluoro-N-(6-methyl-4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide

3,3,3-trifluoro-N-(6-methyl-4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide (PubChem CID 143458448) has the molecular formula C10H12F3NOS and a molecular weight of 251.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-(6-methyl-4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-(6-methyl-4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide
PubChem CID143458448
Molecular FormulaC10H12F3NOS
Molecular Weight251.27 g/mol
Exact Mass251.06
IUPAC Name3,3,3-trifluoro-N-(6-methyl-4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide
SMILESCC1CC(S)=CC=C1NC(=O)CC(F)(F)F
InChIInChI=1S/C10H12F3NOS/c1-6-4-7(16)2-3-8(6)14-9(15)5-10(11,12)13/h2-3,6,16H,4-5H2,1H3,(H,14,15)
InChIKeyIDNZTHWPHAQYBZ-UHFFFAOYSA-N
XLogP2.79
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(6R)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylcyclohexa-1,3-dien-1-yl]-2-sulfanylacetamide
CID 89555771
2,2-dimethyl-N-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide
CID 123950583
N-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetamide
CID 126661691
N-(4-fluorocyclohexa-1,3-dien-1-yl)-3-methylbutanamide
CID 144162091
N-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetamide
CID 162559078
N-(2,4-difluorocyclohexa-1,3-dien-1-yl)-2-methylpropanamide
CID 167041815
2,2-dimethyl-N-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide
CID 173182618
N-[(6S)-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]acetamide
CID 174005730
6-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyridin-2-one
CID 177016214
6-(2-methylpropyl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 106517825
3,3,3-trifluoro-N-(4-sulfanylcyclohexa-1,5-dien-1-yl)propanamide
CID 154554763
2-methyl-N-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanamide
CID 162559201

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-(6-methyl-4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide?
The IUPAC name of 3,3,3-trifluoro-N-(6-methyl-4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide (CID 143458448) is 3,3,3-trifluoro-N-(6-methyl-4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-(6-methyl-4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-(6-methyl-4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide is CC1CC(S)=CC=C1NC(=O)CC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N-(6-methyl-4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide?
The InChIKey is IDNZTHWPHAQYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NOS/c1-6-4-7(16)2-3-8(6)14-9(15)5-10(11,12)13/h2-3,6,16H,4-5H2,1H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-N-(6-methyl-4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide?
3,3,3-trifluoro-N-(6-methyl-4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide has a molecular weight of 251.27 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-(6-methyl-4-sulfanylcyclohexa-1,3-dien-1-yl)propanamide is sourced from PubChem (CID 143458448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).