5,5-difluorohexyl cyclohexanecarboxylate

C13H22F2O2 — CID 58568282

IUPAC5,5-difluorohexyl cyclohexanecarboxylate
SMILESCC(F)(F)CCCCOC(=O)C1CCCCC1
InChIInChI=1S/C13H22F2O2/c1-13(14,15)9-5-6-10-17-12(16)11-7-3-2-4-8-11/h11H,2-10H2,1H3
InChIKeyRHEOMNFCDOKSRH-UHFFFAOYSA-N
MW248.31 g/mol
LogP3.94
Rot. Bonds6

About 5,5-difluorohexyl cyclohexanecarboxylate

5,5-difluorohexyl cyclohexanecarboxylate (PubChem CID 58568282) has the molecular formula C13H22F2O2 and a molecular weight of 248.31 g/mol. Its IUPAC name is 5,5-difluorohexyl cyclohexanecarboxylate.

Molecular Properties

Compound Name5,5-difluorohexyl cyclohexanecarboxylate
PubChem CID58568282
Molecular FormulaC13H22F2O2
Molecular Weight248.31 g/mol
Exact Mass248.16
IUPAC Name5,5-difluorohexyl cyclohexanecarboxylate
SMILESCC(F)(F)CCCCOC(=O)C1CCCCC1
InChIInChI=1S/C13H22F2O2/c1-13(14,15)9-5-6-10-17-12(16)11-7-3-2-4-8-11/h11H,2-10H2,1H3
InChIKeyRHEOMNFCDOKSRH-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl cyclohexanoate
CID 18686
Methyl cyclohexanecarboxylate
CID 20748
Ethyl cyclohexane propionate
CID 61466
Ethyl cyclohexylacetate
CID 21595
Ethyl 2-cyclohexylpropionate
CID 160641
Diethyl 1,4-cyclohexanedicarboxylate
CID 254555
Oryctalure
CID 92058
Ethyl 4-methylheptanoate
CID 10773534
Cyclohexaneacetic acid, methyl ester
CID 139743
Ethyl-4,4-difluorocyclohexane carboxylate
CID 2779138
Ethyl 2-(4-methylcyclohexyl)acetate
CID 10821367
Ethyl 2-(4-oxocyclohexyl)acetate
CID 12666966

Frequently Asked Questions

What is the IUPAC name of 5,5-difluorohexyl cyclohexanecarboxylate?
The IUPAC name of 5,5-difluorohexyl cyclohexanecarboxylate (CID 58568282) is 5,5-difluorohexyl cyclohexanecarboxylate.
What is the SMILES notation for 5,5-difluorohexyl cyclohexanecarboxylate?
The canonical SMILES for 5,5-difluorohexyl cyclohexanecarboxylate is CC(F)(F)CCCCOC(=O)C1CCCCC1.
What is the InChIKey of 5,5-difluorohexyl cyclohexanecarboxylate?
The InChIKey is RHEOMNFCDOKSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2O2/c1-13(14,15)9-5-6-10-17-12(16)11-7-3-2-4-8-11/h11H,2-10H2,1H3.
What are the key properties of 5,5-difluorohexyl cyclohexanecarboxylate?
5,5-difluorohexyl cyclohexanecarboxylate has a molecular weight of 248.31 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluorohexyl cyclohexanecarboxylate is sourced from PubChem (CID 58568282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).