[2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-2,4,6-tris(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate

C18H14F16O4 — CID 89153217

IUPAC[2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-2,4,6-tris(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C(F)(F)F)C(F)(F)C(O)(C(F)(F)F)OC(C2CCCCC2)(C(F)(F)F)C1(F)F)C(F)(F)F
InChIInChI=1S/C18H14F16O4/c1-7(11(19,20)21)9(35)37-12(17(29,30)31)13(22,23)10(16(26,27)28,8-5-3-2-4-6-8)38-15(36,14(12,24)25)18(32,33)34/h8,36H,1-6H2
InChIKeyBRJMTFYBHGVSOD-UHFFFAOYSA-N
MW598.27 g/mol
LogP6.38
Rot. Bonds3

About [2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-2,4,6-tris(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate

[2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-2,4,6-tris(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 89153217) has the molecular formula C18H14F16O4 and a molecular weight of 598.27 g/mol. Its IUPAC name is [2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-2,4,6-tris(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-2,4,6-tris(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID89153217
Molecular FormulaC18H14F16O4
Molecular Weight598.27 g/mol
Exact Mass598.06
IUPAC Name[2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-2,4,6-tris(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C(F)(F)F)C(F)(F)C(O)(C(F)(F)F)OC(C2CCCCC2)(C(F)(F)F)C1(F)F)C(F)(F)F
InChIInChI=1S/C18H14F16O4/c1-7(11(19,20)21)9(35)37-12(17(29,30)31)13(22,23)10(16(26,27)28,8-5-3-2-4-6-8)38-15(36,14(12,24)25)18(32,33)34/h8,36H,1-6H2
InChIKeyBRJMTFYBHGVSOD-UHFFFAOYSA-N
XLogP6.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.27
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-2,4,6-tris(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-2,4,6-tris(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate (CID 89153217) is [2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-2,4,6-tris(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-2,4,6-tris(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-2,4,6-tris(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1(C(F)(F)F)C(F)(F)C(O)(C(F)(F)F)OC(C2CCCCC2)(C(F)(F)F)C1(F)F)C(F)(F)F.
What is the InChIKey of [2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-2,4,6-tris(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is BRJMTFYBHGVSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F16O4/c1-7(11(19,20)21)9(35)37-12(17(29,30)31)13(22,23)10(16(26,27)28,8-5-3-2-4-6-8)38-15(36,14(12,24)25)18(32,33)34/h8,36H,1-6H2.
What are the key properties of [2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-2,4,6-tris(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate?
[2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-2,4,6-tris(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 598.27 g/mol, XLogP of 6.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclohexyl-3,3,5,5-tetrafluoro-6-hydroxy-2,4,6-tris(trifluoromethyl)oxan-4-yl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 89153217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).