(2Z)-2-(1,2,2,3,3,4,4,4-octafluorobutylidene)-4-phenylcyclohexan-1-one

C16H12F8O — CID 164806133

IUPAC(2Z)-2-(1,2,2,3,3,4,4,4-octafluorobutylidene)-4-phenylcyclohexan-1-one
SMILESO=C1CCC(c2ccccc2)C/C1=C(/F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H12F8O/c17-13(14(18,19)15(20,21)16(22,23)24)11-8-10(6-7-12(11)25)9-4-2-1-3-5-9/h1-5,10H,6-8H2/b13-11-
InChIKeyXBRIKIZDIFONAU-QBFSEMIESA-N
MW372.26 g/mol
LogP5.58
Rot. Bonds3

About (2Z)-2-(1,2,2,3,3,4,4,4-octafluorobutylidene)-4-phenylcyclohexan-1-one

(2Z)-2-(1,2,2,3,3,4,4,4-octafluorobutylidene)-4-phenylcyclohexan-1-one (PubChem CID 164806133) has the molecular formula C16H12F8O and a molecular weight of 372.26 g/mol. Its IUPAC name is (2Z)-2-(1,2,2,3,3,4,4,4-octafluorobutylidene)-4-phenylcyclohexan-1-one.

Molecular Properties

Compound Name(2Z)-2-(1,2,2,3,3,4,4,4-octafluorobutylidene)-4-phenylcyclohexan-1-one
PubChem CID164806133
Molecular FormulaC16H12F8O
Molecular Weight372.26 g/mol
Exact Mass372.08
IUPAC Name(2Z)-2-(1,2,2,3,3,4,4,4-octafluorobutylidene)-4-phenylcyclohexan-1-one
SMILESO=C1CCC(c2ccccc2)C/C1=C(/F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H12F8O/c17-13(14(18,19)15(20,21)16(22,23)24)11-8-10(6-7-12(11)25)9-4-2-1-3-5-9/h1-5,10H,6-8H2/b13-11-
InChIKeyXBRIKIZDIFONAU-QBFSEMIESA-N
XLogP5.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.26
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(8-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecafluorooctylidene)-4-phenylcyclohexan-1-one
CID 165094755
2-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-4-phenylcyclohexan-1-one
CID 155397135
(8S)-8-phenylcyclodecane-1,3,6-trione
CID 125480091
trans-(2R,4R)-4-phenyl-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one
CID 98107848
(3R)-3-phenylcyclohexan-1-one
CID 11041212
ethane;methanol;4-phenylcyclohexan-1-one
CID 91076562
5-phenyloxocane-2,8-dione
CID 83888033
(2R)-2,6-diphenyl-1,2,3,4-tetrahydronaphthalene
CID 95564671
2,2,3,3-tetradeuterio-4-phenylcyclohexan-1-one
CID 139660761
(6S)-15-hydroxy-6-phenyl-9-(trifluoromethyl)-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one
CID 95119223
(7S)-2-bromo-7-phenyl-6,7,8,9-tetrahydro-4H-thieno[3,2-b]azocin-5-one
CID 791055
trans-(2S,5R)-2,5-diphenylcyclohexan-1-one
CID 134846189

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1,2,2,3,3,4,4,4-octafluorobutylidene)-4-phenylcyclohexan-1-one?
The IUPAC name of (2Z)-2-(1,2,2,3,3,4,4,4-octafluorobutylidene)-4-phenylcyclohexan-1-one (CID 164806133) is (2Z)-2-(1,2,2,3,3,4,4,4-octafluorobutylidene)-4-phenylcyclohexan-1-one.
What is the SMILES notation for (2Z)-2-(1,2,2,3,3,4,4,4-octafluorobutylidene)-4-phenylcyclohexan-1-one?
The canonical SMILES for (2Z)-2-(1,2,2,3,3,4,4,4-octafluorobutylidene)-4-phenylcyclohexan-1-one is O=C1CCC(c2ccccc2)C/C1=C(/F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2Z)-2-(1,2,2,3,3,4,4,4-octafluorobutylidene)-4-phenylcyclohexan-1-one?
The InChIKey is XBRIKIZDIFONAU-QBFSEMIESA-N. The full InChI is InChI=1S/C16H12F8O/c17-13(14(18,19)15(20,21)16(22,23)24)11-8-10(6-7-12(11)25)9-4-2-1-3-5-9/h1-5,10H,6-8H2/b13-11-.
What are the key properties of (2Z)-2-(1,2,2,3,3,4,4,4-octafluorobutylidene)-4-phenylcyclohexan-1-one?
(2Z)-2-(1,2,2,3,3,4,4,4-octafluorobutylidene)-4-phenylcyclohexan-1-one has a molecular weight of 372.26 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1,2,2,3,3,4,4,4-octafluorobutylidene)-4-phenylcyclohexan-1-one is sourced from PubChem (CID 164806133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).