[(1S,6S)-3,4-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]-phenylmethanone

C17H17F5O — CID 11702712

IUPAC[(1S,6S)-3,4-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]-phenylmethanone
SMILESCC1=C(C)C[C@H](C(F)(F)C(F)(F)F)[C@@H](C(=O)c2ccccc2)C1
InChIInChI=1S/C17H17F5O/c1-10-8-13(15(23)12-6-4-3-5-7-12)14(9-11(10)2)16(18,19)17(20,21)22/h3-7,13-14H,8-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyNGBLVFKZJSVVNS-KBPBESRZSA-N
MW332.31 g/mol
LogP5.43
Rot. Bonds3

About [(1S,6S)-3,4-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]-phenylmethanone

[(1S,6S)-3,4-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]-phenylmethanone (PubChem CID 11702712) has the molecular formula C17H17F5O and a molecular weight of 332.31 g/mol. Its IUPAC name is [(1S,6S)-3,4-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,6S)-3,4-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]-phenylmethanone
PubChem CID11702712
Molecular FormulaC17H17F5O
Molecular Weight332.31 g/mol
Exact Mass332.12
IUPAC Name[(1S,6S)-3,4-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]-phenylmethanone
SMILESCC1=C(C)C[C@H](C(F)(F)C(F)(F)F)[C@@H](C(=O)c2ccccc2)C1
InChIInChI=1S/C17H17F5O/c1-10-8-13(15(23)12-6-4-3-5-7-12)14(9-11(10)2)16(18,19)17(20,21)22/h3-7,13-14H,8-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyNGBLVFKZJSVVNS-KBPBESRZSA-N
XLogP5.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.31
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(1S,6S)-3,4-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]-phenylmethanone with MolForge

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Related Compounds

(1S,6R)-6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 744231
[(1S,6S)-3-methyl-6-(trifluoromethyl)cyclohex-3-en-1-yl]-phenylmethanone
CID 134980832
[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065
[(1R,2R,3R,4S)-3-(1,1,2,2,2-pentafluoroethyl)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 11602120
1-[(1S,6R)-6-(benzenesulfonyl)-3,4-dimethylcyclohex-3-en-1-yl]-2,2,2-trifluoroethanone
CID 102572086
(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)-phenylmethanone
CID 78068098
trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate
CID 12996560
(4-benzoyl-1-methylpyrrolidin-3-yl)-phenylmethanone
CID 4269490
trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid
CID 899673
1-phenyl-2,2-bis(trifluoromethyl)butan-1-one
CID 71529526
3-benzoyl-4-phenylcyclopentan-1-one
CID 71733706
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394

Frequently Asked Questions

What is the IUPAC name of [(1S,6S)-3,4-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]-phenylmethanone?
The IUPAC name of [(1S,6S)-3,4-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]-phenylmethanone (CID 11702712) is [(1S,6S)-3,4-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]-phenylmethanone.
What is the SMILES notation for [(1S,6S)-3,4-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]-phenylmethanone?
The canonical SMILES for [(1S,6S)-3,4-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]-phenylmethanone is CC1=C(C)C[C@H](C(F)(F)C(F)(F)F)[C@@H](C(=O)c2ccccc2)C1.
What is the InChIKey of [(1S,6S)-3,4-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]-phenylmethanone?
The InChIKey is NGBLVFKZJSVVNS-KBPBESRZSA-N. The full InChI is InChI=1S/C17H17F5O/c1-10-8-13(15(23)12-6-4-3-5-7-12)14(9-11(10)2)16(18,19)17(20,21)22/h3-7,13-14H,8-9H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of [(1S,6S)-3,4-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]-phenylmethanone?
[(1S,6S)-3,4-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]-phenylmethanone has a molecular weight of 332.31 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S)-3,4-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]-phenylmethanone is sourced from PubChem (CID 11702712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).