(4S,5S)-4-(furan-2-carbonyl)-5-(trifluoromethyl)cyclohex-2-en-1-one

C12H9F3O3 — CID 11507154

IUPAC(4S,5S)-4-(furan-2-carbonyl)-5-(trifluoromethyl)cyclohex-2-en-1-one
SMILESO=C1C=C[C@H](C(=O)c2ccco2)[C@@H](C(F)(F)F)C1
InChIInChI=1S/C12H9F3O3/c13-12(14,15)9-6-7(16)3-4-8(9)11(17)10-2-1-5-18-10/h1-5,8-9H,6H2/t8-,9-/m0/s1
InChIKeyMIACATWLHJGMRJ-IUCAKERBSA-N
MW258.19 g/mol
LogP2.79
Rot. Bonds2

About (4S,5S)-4-(furan-2-carbonyl)-5-(trifluoromethyl)cyclohex-2-en-1-one

(4S,5S)-4-(furan-2-carbonyl)-5-(trifluoromethyl)cyclohex-2-en-1-one (PubChem CID 11507154) has the molecular formula C12H9F3O3 and a molecular weight of 258.19 g/mol. Its IUPAC name is (4S,5S)-4-(furan-2-carbonyl)-5-(trifluoromethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-4-(furan-2-carbonyl)-5-(trifluoromethyl)cyclohex-2-en-1-one
PubChem CID11507154
Molecular FormulaC12H9F3O3
Molecular Weight258.19 g/mol
Exact Mass258.05
IUPAC Name(4S,5S)-4-(furan-2-carbonyl)-5-(trifluoromethyl)cyclohex-2-en-1-one
SMILESO=C1C=C[C@H](C(=O)c2ccco2)[C@@H](C(F)(F)F)C1
InChIInChI=1S/C12H9F3O3/c13-12(14,15)9-6-7(16)3-4-8(9)11(17)10-2-1-5-18-10/h1-5,8-9H,6H2/t8-,9-/m0/s1
InChIKeyMIACATWLHJGMRJ-IUCAKERBSA-N
XLogP2.79
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

furan-2-yl-[2-(trifluoromethyl)cyclopropyl]methanone
CID 122389475
furan-2-yl-[2-(trifluoromethyl)cyclohexyl]methanone
CID 105099254
2,3-dihydro-1H-inden-2-yl(furan-2-yl)methanone
CID 65408377
2-fluoro-1-(furan-2-yl)-2-methylpropan-1-one
CID 130561931
6-(furan-2-carbonyl)spiro[2.4]heptan-7-one
CID 165474394
N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)furan-2-carboxamide
CID 21204899
bis(furan-2-carbothioic S-acid);hydrochloride
CID 122655797
1,4-bis(furan-2-yl)-2,3-dihydroxybutane-1,4-dione
CID 121014452
4,4,5,5,6,6,6-heptafluoro-1-(furan-2-yl)hexane-1,3-dione;nickel
CID 54608465
2,2,3,3,3-pentafluoropropanoyl furan-2-carboxylate
CID 91700723
(3R)-2,2-difluoro-1-(furan-2-yl)-3-hydroxy-3-phenylpropan-1-one
CID 134965729
4,4,5,5,5-pentafluoro-1-(furan-2-yl)-1-hydroxypent-1-en-3-one
CID 74687556

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(furan-2-carbonyl)-5-(trifluoromethyl)cyclohex-2-en-1-one?
The IUPAC name of (4S,5S)-4-(furan-2-carbonyl)-5-(trifluoromethyl)cyclohex-2-en-1-one (CID 11507154) is (4S,5S)-4-(furan-2-carbonyl)-5-(trifluoromethyl)cyclohex-2-en-1-one.
What is the SMILES notation for (4S,5S)-4-(furan-2-carbonyl)-5-(trifluoromethyl)cyclohex-2-en-1-one?
The canonical SMILES for (4S,5S)-4-(furan-2-carbonyl)-5-(trifluoromethyl)cyclohex-2-en-1-one is O=C1C=C[C@H](C(=O)c2ccco2)[C@@H](C(F)(F)F)C1.
What is the InChIKey of (4S,5S)-4-(furan-2-carbonyl)-5-(trifluoromethyl)cyclohex-2-en-1-one?
The InChIKey is MIACATWLHJGMRJ-IUCAKERBSA-N. The full InChI is InChI=1S/C12H9F3O3/c13-12(14,15)9-6-7(16)3-4-8(9)11(17)10-2-1-5-18-10/h1-5,8-9H,6H2/t8-,9-/m0/s1.
What are the key properties of (4S,5S)-4-(furan-2-carbonyl)-5-(trifluoromethyl)cyclohex-2-en-1-one?
(4S,5S)-4-(furan-2-carbonyl)-5-(trifluoromethyl)cyclohex-2-en-1-one has a molecular weight of 258.19 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(furan-2-carbonyl)-5-(trifluoromethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 11507154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).