[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2-methylprop-2-enoate

C14H18F6O2 — CID 58819322

IUPAC[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(C(C)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C14H18F6O2/c1-8(2)11(21)22-10-6-4-9(5-7-10)12(3,13(15,16)17)14(18,19)20/h9-10H,1,4-7H2,2-3H3
InChIKeyIYVJYHXQONSRTP-UHFFFAOYSA-N
MW332.28 g/mol
LogP4.80
Rot. Bonds3

About [4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2-methylprop-2-enoate

[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2-methylprop-2-enoate (PubChem CID 58819322) has the molecular formula C14H18F6O2 and a molecular weight of 332.28 g/mol. Its IUPAC name is [4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
PubChem CID58819322
Molecular FormulaC14H18F6O2
Molecular Weight332.28 g/mol
Exact Mass332.12
IUPAC Name[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(C(C)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C14H18F6O2/c1-8(2)11(21)22-10-6-4-9(5-7-10)12(3,13(15,16)17)14(18,19)20/h9-10H,1,4-7H2,2-3H3
InChIKeyIYVJYHXQONSRTP-UHFFFAOYSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2-methylprop-2-enoate (CID 58819322) is [4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCC(C(C)(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of [4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2-methylprop-2-enoate?
The InChIKey is IYVJYHXQONSRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6O2/c1-8(2)11(21)22-10-6-4-9(5-7-10)12(3,13(15,16)17)14(18,19)20/h9-10H,1,4-7H2,2-3H3.
What are the key properties of [4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2-methylprop-2-enoate?
[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 332.28 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58819322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).