[2,2,3,3,4,4,5,5,6,6-decafluoro-1-(trifluoromethyl)cyclohexyl] prop-2-enoate

C10H3F13O2 — CID 99769778

IUPAC[2,2,3,3,4,4,5,5,6,6-decafluoro-1-(trifluoromethyl)cyclohexyl] prop-2-enoate
SMILESC=CC(=O)OC1(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C10H3F13O2/c1-2-3(24)25-4(10(21,22)23)5(11,12)7(15,16)9(19,20)8(17,18)6(4,13)14/h2H,1H2
InChIKeyDIKGAGYCPGKRQK-UHFFFAOYSA-N
MW402.11 g/mol
LogP4.21
Rot. Bonds2

About [2,2,3,3,4,4,5,5,6,6-decafluoro-1-(trifluoromethyl)cyclohexyl] prop-2-enoate

[2,2,3,3,4,4,5,5,6,6-decafluoro-1-(trifluoromethyl)cyclohexyl] prop-2-enoate (PubChem CID 99769778) has the molecular formula C10H3F13O2 and a molecular weight of 402.11 g/mol. Its IUPAC name is [2,2,3,3,4,4,5,5,6,6-decafluoro-1-(trifluoromethyl)cyclohexyl] prop-2-enoate.

Molecular Properties

Compound Name[2,2,3,3,4,4,5,5,6,6-decafluoro-1-(trifluoromethyl)cyclohexyl] prop-2-enoate
PubChem CID99769778
Molecular FormulaC10H3F13O2
Molecular Weight402.11 g/mol
Exact Mass401.99
IUPAC Name[2,2,3,3,4,4,5,5,6,6-decafluoro-1-(trifluoromethyl)cyclohexyl] prop-2-enoate
SMILESC=CC(=O)OC1(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C10H3F13O2/c1-2-3(24)25-4(10(21,22)23)5(11,12)7(15,16)9(19,20)8(17,18)6(4,13)14/h2H,1H2
InChIKeyDIKGAGYCPGKRQK-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.11
LogP ≤ 54.21
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 [2,2,3,3,4,4,5,5,6,6-decafluoro-1-(trifluoromethyl)cyclohexyl] prop-2-enoate?
The IUPAC name of [2,2,3,3,4,4,5,5,6,6-decafluoro-1-(trifluoromethyl)cyclohexyl] prop-2-enoate (CID 99769778) is [2,2,3,3,4,4,5,5,6,6-decafluoro-1-(trifluoromethyl)cyclohexyl] prop-2-enoate.
What is the SMILES notation for [2,2,3,3,4,4,5,5,6,6-decafluoro-1-(trifluoromethyl)cyclohexyl] prop-2-enoate?
The canonical SMILES for [2,2,3,3,4,4,5,5,6,6-decafluoro-1-(trifluoromethyl)cyclohexyl] prop-2-enoate is C=CC(=O)OC1(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of [2,2,3,3,4,4,5,5,6,6-decafluoro-1-(trifluoromethyl)cyclohexyl] prop-2-enoate?
The InChIKey is DIKGAGYCPGKRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3F13O2/c1-2-3(24)25-4(10(21,22)23)5(11,12)7(15,16)9(19,20)8(17,18)6(4,13)14/h2H,1H2.
What are the key properties of [2,2,3,3,4,4,5,5,6,6-decafluoro-1-(trifluoromethyl)cyclohexyl] prop-2-enoate?
[2,2,3,3,4,4,5,5,6,6-decafluoro-1-(trifluoromethyl)cyclohexyl] prop-2-enoate has a molecular weight of 402.11 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,3,3,4,4,5,5,6,6-decafluoro-1-(trifluoromethyl)cyclohexyl] prop-2-enoate is sourced from PubChem (CID 99769778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).