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

C11H13F7O2 — CID 543964

IUPAC(2-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC1CCCCC1OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H13F7O2/c1-6-4-2-3-5-7(6)20-8(19)9(12,13)10(14,15)11(16,17)18/h6-7H,2-5H2,1H3
InChIKeyAGMOJWIMFDABCU-UHFFFAOYSA-N
MW310.21 g/mol
LogP3.94
Rot. Bonds3

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

(2-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 543964) has the molecular formula C11H13F7O2 and a molecular weight of 310.21 g/mol. Its IUPAC name is (2-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name(2-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID543964
Molecular FormulaC11H13F7O2
Molecular Weight310.21 g/mol
Exact Mass310.08
IUPAC Name(2-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC1CCCCC1OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H13F7O2/c1-6-4-2-3-5-7(6)20-8(19)9(12,13)10(14,15)11(16,17)18/h6-7H,2-5H2,1H3
InChIKeyAGMOJWIMFDABCU-UHFFFAOYSA-N
XLogP3.94
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 ≤ 53.94
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 (2-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of (2-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate (CID 543964) is (2-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for (2-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for (2-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate is CC1CCCCC1OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is AGMOJWIMFDABCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F7O2/c1-6-4-2-3-5-7(6)20-8(19)9(12,13)10(14,15)11(16,17)18/h6-7H,2-5H2,1H3.
What are the key properties of (2-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
(2-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 310.21 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 543964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).