[(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)-difluoromethyl] 2-methylprop-2-enoate

C11H6F12O2 — CID 22726325

IUPAC[(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)-difluoromethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(F)(F)C1(F)C(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C11H6F12O2/c1-3(2)4(24)25-11(22,23)6(13)5(12)7(14,15)9(18,19)10(20,21)8(6,16)17/h5H,1H2,2H3
InChIKeyZQGLFCUSHPVLKH-UHFFFAOYSA-N
MW398.14 g/mol
LogP4.30
Rot. Bonds3

About [(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)-difluoromethyl] 2-methylprop-2-enoate

[(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)-difluoromethyl] 2-methylprop-2-enoate (PubChem CID 22726325) has the molecular formula C11H6F12O2 and a molecular weight of 398.14 g/mol. Its IUPAC name is [(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)-difluoromethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)-difluoromethyl] 2-methylprop-2-enoate
PubChem CID22726325
Molecular FormulaC11H6F12O2
Molecular Weight398.14 g/mol
Exact Mass398.02
IUPAC Name[(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)-difluoromethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(F)(F)C1(F)C(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C11H6F12O2/c1-3(2)4(24)25-11(22,23)6(13)5(12)7(14,15)9(18,19)10(20,21)8(6,16)17/h5H,1H2,2H3
InChIKeyZQGLFCUSHPVLKH-UHFFFAOYSA-N
XLogP4.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.14
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 [(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)-difluoromethyl] 2-methylprop-2-enoate?
The IUPAC name of [(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)-difluoromethyl] 2-methylprop-2-enoate (CID 22726325) is [(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)-difluoromethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)-difluoromethyl] 2-methylprop-2-enoate?
The canonical SMILES for [(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)-difluoromethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(F)(F)C1(F)C(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of [(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)-difluoromethyl] 2-methylprop-2-enoate?
The InChIKey is ZQGLFCUSHPVLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F12O2/c1-3(2)4(24)25-11(22,23)6(13)5(12)7(14,15)9(18,19)10(20,21)8(6,16)17/h5H,1H2,2H3.
What are the key properties of [(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)-difluoromethyl] 2-methylprop-2-enoate?
[(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)-difluoromethyl] 2-methylprop-2-enoate has a molecular weight of 398.14 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)-difluoromethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 22726325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).