[(1S,6S)-3-methyl-6-(trifluoromethyl)cyclohex-3-en-1-yl]-phenylmethanone

C15H15F3O — CID 134980832

IUPAC[(1S,6S)-3-methyl-6-(trifluoromethyl)cyclohex-3-en-1-yl]-phenylmethanone
SMILESCC1=CC[C@H](C(F)(F)F)[C@@H](C(=O)c2ccccc2)C1
InChIInChI=1S/C15H15F3O/c1-10-7-8-13(15(16,17)18)12(9-10)14(19)11-5-3-2-4-6-11/h2-7,12-13H,8-9H2,1H3/t12-,13-/m0/s1
InChIKeyRVYGDSZCOMCJDG-STQMWFEESA-N
MW268.28 g/mol
LogP4.40
Rot. Bonds2

About [(1S,6S)-3-methyl-6-(trifluoromethyl)cyclohex-3-en-1-yl]-phenylmethanone

[(1S,6S)-3-methyl-6-(trifluoromethyl)cyclohex-3-en-1-yl]-phenylmethanone (PubChem CID 134980832) has the molecular formula C15H15F3O and a molecular weight of 268.28 g/mol. Its IUPAC name is [(1S,6S)-3-methyl-6-(trifluoromethyl)cyclohex-3-en-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,6S)-3-methyl-6-(trifluoromethyl)cyclohex-3-en-1-yl]-phenylmethanone
PubChem CID134980832
Molecular FormulaC15H15F3O
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name[(1S,6S)-3-methyl-6-(trifluoromethyl)cyclohex-3-en-1-yl]-phenylmethanone
SMILESCC1=CC[C@H](C(F)(F)F)[C@@H](C(=O)c2ccccc2)C1
InChIInChI=1S/C15H15F3O/c1-10-7-8-13(15(16,17)18)12(9-10)14(19)11-5-3-2-4-6-11/h2-7,12-13H,8-9H2,1H3/t12-,13-/m0/s1
InChIKeyRVYGDSZCOMCJDG-STQMWFEESA-N
XLogP4.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(1S,6S)-3,4-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]-phenylmethanone
CID 11702712
[6-(4-fluorobenzoyl)-4-methylcyclohex-3-en-1-yl]-(4-fluorophenyl)methanone
CID 101125069
(1S,6R)-6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 744231
[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065
(4-benzoyl-1-methylpyrrolidin-3-yl)-phenylmethanone
CID 4269490
(4-methyl-3,6-dihydro-2H-pyran-2-yl)-phenylmethanone
CID 10512299
(1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 787405
[(1R,2R)-2-ethenylcyclopropyl]-phenylmethanone
CID 14120313
trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate
CID 12996560
(1R,6R)-4-methyl-6-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1311027
trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid
CID 899673
2-benzoylcyclohexane-1-carbaldehyde
CID 174762479

Frequently Asked Questions

What is the IUPAC name of [(1S,6S)-3-methyl-6-(trifluoromethyl)cyclohex-3-en-1-yl]-phenylmethanone?
The IUPAC name of [(1S,6S)-3-methyl-6-(trifluoromethyl)cyclohex-3-en-1-yl]-phenylmethanone (CID 134980832) is [(1S,6S)-3-methyl-6-(trifluoromethyl)cyclohex-3-en-1-yl]-phenylmethanone.
What is the SMILES notation for [(1S,6S)-3-methyl-6-(trifluoromethyl)cyclohex-3-en-1-yl]-phenylmethanone?
The canonical SMILES for [(1S,6S)-3-methyl-6-(trifluoromethyl)cyclohex-3-en-1-yl]-phenylmethanone is CC1=CC[C@H](C(F)(F)F)[C@@H](C(=O)c2ccccc2)C1.
What is the InChIKey of [(1S,6S)-3-methyl-6-(trifluoromethyl)cyclohex-3-en-1-yl]-phenylmethanone?
The InChIKey is RVYGDSZCOMCJDG-STQMWFEESA-N. The full InChI is InChI=1S/C15H15F3O/c1-10-7-8-13(15(16,17)18)12(9-10)14(19)11-5-3-2-4-6-11/h2-7,12-13H,8-9H2,1H3/t12-,13-/m0/s1.
What are the key properties of [(1S,6S)-3-methyl-6-(trifluoromethyl)cyclohex-3-en-1-yl]-phenylmethanone?
[(1S,6S)-3-methyl-6-(trifluoromethyl)cyclohex-3-en-1-yl]-phenylmethanone has a molecular weight of 268.28 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S)-3-methyl-6-(trifluoromethyl)cyclohex-3-en-1-yl]-phenylmethanone is sourced from PubChem (CID 134980832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).