(2Z)-2-(8-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecafluorooctylidene)-4-phenylcyclohexan-1-one

C20H14BrF13O — CID 165094755

IUPAC(2Z)-2-(8-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecafluorooctylidene)-4-phenylcyclohexan-1-one
SMILESO=C1CCC(c2ccccc2)C/C1=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CBr
InChIInChI=1S/C20H14BrF13O/c21-9-15(23,24)17(27,28)19(31,32)20(33,34)18(29,30)16(25,26)14(22)12-8-11(6-7-13(12)35)10-4-2-1-3-5-10/h1-5,11H,6-9H2/b14-12-
InChIKeyXHPRFJFRNGFFHM-OWBHPGMISA-N
MW597.21 g/mol
LogP7.95
Rot. Bonds8

About (2Z)-2-(8-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecafluorooctylidene)-4-phenylcyclohexan-1-one

(2Z)-2-(8-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecafluorooctylidene)-4-phenylcyclohexan-1-one (PubChem CID 165094755) has the molecular formula C20H14BrF13O and a molecular weight of 597.21 g/mol. Its IUPAC name is (2Z)-2-(8-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecafluorooctylidene)-4-phenylcyclohexan-1-one.

Molecular Properties

Compound Name(2Z)-2-(8-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecafluorooctylidene)-4-phenylcyclohexan-1-one
PubChem CID165094755
Molecular FormulaC20H14BrF13O
Molecular Weight597.21 g/mol
Exact Mass596.00
IUPAC Name(2Z)-2-(8-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecafluorooctylidene)-4-phenylcyclohexan-1-one
SMILESO=C1CCC(c2ccccc2)C/C1=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CBr
InChIInChI=1S/C20H14BrF13O/c21-9-15(23,24)17(27,28)19(31,32)20(33,34)18(29,30)16(25,26)14(22)12-8-11(6-7-13(12)35)10-4-2-1-3-5-10/h1-5,11H,6-9H2/b14-12-
InChIKeyXHPRFJFRNGFFHM-OWBHPGMISA-N
XLogP7.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.21
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(8-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecafluorooctylidene)-4-phenylcyclohexan-1-one?
The IUPAC name of (2Z)-2-(8-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecafluorooctylidene)-4-phenylcyclohexan-1-one (CID 165094755) is (2Z)-2-(8-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecafluorooctylidene)-4-phenylcyclohexan-1-one.
What is the SMILES notation for (2Z)-2-(8-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecafluorooctylidene)-4-phenylcyclohexan-1-one?
The canonical SMILES for (2Z)-2-(8-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecafluorooctylidene)-4-phenylcyclohexan-1-one is O=C1CCC(c2ccccc2)C/C1=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CBr.
What is the InChIKey of (2Z)-2-(8-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecafluorooctylidene)-4-phenylcyclohexan-1-one?
The InChIKey is XHPRFJFRNGFFHM-OWBHPGMISA-N. The full InChI is InChI=1S/C20H14BrF13O/c21-9-15(23,24)17(27,28)19(31,32)20(33,34)18(29,30)16(25,26)14(22)12-8-11(6-7-13(12)35)10-4-2-1-3-5-10/h1-5,11H,6-9H2/b14-12-.
What are the key properties of (2Z)-2-(8-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecafluorooctylidene)-4-phenylcyclohexan-1-one?
(2Z)-2-(8-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecafluorooctylidene)-4-phenylcyclohexan-1-one has a molecular weight of 597.21 g/mol, XLogP of 7.95, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(8-bromo-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecafluorooctylidene)-4-phenylcyclohexan-1-one is sourced from PubChem (CID 165094755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).