(1-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate

C11H13F7O2 — CID 91697692

IUPAC(1-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC1(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCCCC1
InChIInChI=1S/C11H13F7O2/c1-8(5-3-2-4-6-8)20-7(19)9(12,13)10(14,15)11(16,17)18/h2-6H2,1H3
InChIKeyKQMFUMNYSRKOTO-UHFFFAOYSA-N
MW310.21 g/mol
LogP4.09
Rot. Bonds3

About (1-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate

(1-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91697692) has the molecular formula C11H13F7O2 and a molecular weight of 310.21 g/mol. Its IUPAC name is (1-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name(1-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91697692
Molecular FormulaC11H13F7O2
Molecular Weight310.21 g/mol
Exact Mass310.08
IUPAC Name(1-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC1(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCCCC1
InChIInChI=1S/C11H13F7O2/c1-8(5-3-2-4-6-8)20-7(19)9(12,13)10(14,15)11(16,17)18/h2-6H2,1H3
InChIKeyKQMFUMNYSRKOTO-UHFFFAOYSA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 54.09
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 (1-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of (1-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91697692) is (1-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for (1-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for (1-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate is CC1(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCCCC1.
What is the InChIKey of (1-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is KQMFUMNYSRKOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F7O2/c1-8(5-3-2-4-6-8)20-7(19)9(12,13)10(14,15)11(16,17)18/h2-6H2,1H3.
What are the key properties of (1-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
(1-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 310.21 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91697692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).