3,3,4,4,5,5,5-heptafluoropentan-2-yl 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1-carboxylate

C15H16F12O2 — CID 59620807

IUPAC3,3,4,4,5,5,5-heptafluoropentan-2-yl 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1-carboxylate
SMILESCC1CC(C(=O)OC(C)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(C(C)(F)F)C1
InChIInChI=1S/C15H16F12O2/c1-6-4-8(13(21,22)11(18,5-6)10(3,16)17)9(28)29-7(2)12(19,20)14(23,24)15(25,26)27/h6-8H,4-5H2,1-3H3
InChIKeyHSXQPPFVRRPZMK-UHFFFAOYSA-N
MW456.27 g/mol
LogP5.80
Rot. Bonds5

About 3,3,4,4,5,5,5-heptafluoropentan-2-yl 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1-carboxylate

3,3,4,4,5,5,5-heptafluoropentan-2-yl 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1-carboxylate (PubChem CID 59620807) has the molecular formula C15H16F12O2 and a molecular weight of 456.27 g/mol. Its IUPAC name is 3,3,4,4,5,5,5-heptafluoropentan-2-yl 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name3,3,4,4,5,5,5-heptafluoropentan-2-yl 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1-carboxylate
PubChem CID59620807
Molecular FormulaC15H16F12O2
Molecular Weight456.27 g/mol
Exact Mass456.10
IUPAC Name3,3,4,4,5,5,5-heptafluoropentan-2-yl 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1-carboxylate
SMILESCC1CC(C(=O)OC(C)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(C(C)(F)F)C1
InChIInChI=1S/C15H16F12O2/c1-6-4-8(13(21,22)11(18,5-6)10(3,16)17)9(28)29-7(2)12(19,20)14(23,24)15(25,26)27/h6-8H,4-5H2,1-3H3
InChIKeyHSXQPPFVRRPZMK-UHFFFAOYSA-N
XLogP5.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.27
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,5-heptafluoropentan-2-yl 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1-carboxylate?
The IUPAC name of 3,3,4,4,5,5,5-heptafluoropentan-2-yl 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1-carboxylate (CID 59620807) is 3,3,4,4,5,5,5-heptafluoropentan-2-yl 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1-carboxylate.
What is the SMILES notation for 3,3,4,4,5,5,5-heptafluoropentan-2-yl 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1-carboxylate?
The canonical SMILES for 3,3,4,4,5,5,5-heptafluoropentan-2-yl 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1-carboxylate is CC1CC(C(=O)OC(C)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(C(C)(F)F)C1.
What is the InChIKey of 3,3,4,4,5,5,5-heptafluoropentan-2-yl 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1-carboxylate?
The InChIKey is HSXQPPFVRRPZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F12O2/c1-6-4-8(13(21,22)11(18,5-6)10(3,16)17)9(28)29-7(2)12(19,20)14(23,24)15(25,26)27/h6-8H,4-5H2,1-3H3.
What are the key properties of 3,3,4,4,5,5,5-heptafluoropentan-2-yl 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1-carboxylate?
3,3,4,4,5,5,5-heptafluoropentan-2-yl 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1-carboxylate has a molecular weight of 456.27 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,5-heptafluoropentan-2-yl 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 59620807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).