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

C12H15F7O2 — CID 550201

IUPAC(3,4-dimethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC1CCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1C
InChIInChI=1S/C12H15F7O2/c1-6-3-4-8(5-7(6)2)21-9(20)10(13,14)11(15,16)12(17,18)19/h6-8H,3-5H2,1-2H3
InChIKeyDWVHIHUXAROXQT-UHFFFAOYSA-N
MW324.24 g/mol
LogP4.19
Rot. Bonds3

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

(3,4-dimethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 550201) has the molecular formula C12H15F7O2 and a molecular weight of 324.24 g/mol. Its IUPAC name is (3,4-dimethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name(3,4-dimethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID550201
Molecular FormulaC12H15F7O2
Molecular Weight324.24 g/mol
Exact Mass324.10
IUPAC Name(3,4-dimethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC1CCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1C
InChIInChI=1S/C12H15F7O2/c1-6-3-4-8(5-7(6)2)21-9(20)10(13,14)11(15,16)12(17,18)19/h6-8H,3-5H2,1-2H3
InChIKeyDWVHIHUXAROXQT-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 54.19
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 (3,4-dimethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of (3,4-dimethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate (CID 550201) is (3,4-dimethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for (3,4-dimethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for (3,4-dimethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate is CC1CCC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1C.
What is the InChIKey of (3,4-dimethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is DWVHIHUXAROXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F7O2/c1-6-3-4-8(5-7(6)2)21-9(20)10(13,14)11(15,16)12(17,18)19/h6-8H,3-5H2,1-2H3.
What are the key properties of (3,4-dimethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
(3,4-dimethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 324.24 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 550201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).