6,6-difluoroheptyl cyclohexanecarboxylate

C14H24F2O2 — CID 58568368

IUPAC6,6-difluoroheptyl cyclohexanecarboxylate
SMILESCC(F)(F)CCCCCOC(=O)C1CCCCC1
InChIInChI=1S/C14H24F2O2/c1-14(15,16)10-6-3-7-11-18-13(17)12-8-4-2-5-9-12/h12H,2-11H2,1H3
InChIKeySBMXWAAZXUDAPP-UHFFFAOYSA-N
MW262.34 g/mol
LogP4.33
Rot. Bonds7

About 6,6-difluoroheptyl cyclohexanecarboxylate

6,6-difluoroheptyl cyclohexanecarboxylate (PubChem CID 58568368) has the molecular formula C14H24F2O2 and a molecular weight of 262.34 g/mol. Its IUPAC name is 6,6-difluoroheptyl cyclohexanecarboxylate.

Molecular Properties

Compound Name6,6-difluoroheptyl cyclohexanecarboxylate
PubChem CID58568368
Molecular FormulaC14H24F2O2
Molecular Weight262.34 g/mol
Exact Mass262.17
IUPAC Name6,6-difluoroheptyl cyclohexanecarboxylate
SMILESCC(F)(F)CCCCCOC(=O)C1CCCCC1
InChIInChI=1S/C14H24F2O2/c1-14(15,16)10-6-3-7-11-18-13(17)12-8-4-2-5-9-12/h12H,2-11H2,1H3
InChIKeySBMXWAAZXUDAPP-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 54.33
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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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoroheptyl cyclohexanecarboxylate?
The IUPAC name of 6,6-difluoroheptyl cyclohexanecarboxylate (CID 58568368) is 6,6-difluoroheptyl cyclohexanecarboxylate.
What is the SMILES notation for 6,6-difluoroheptyl cyclohexanecarboxylate?
The canonical SMILES for 6,6-difluoroheptyl cyclohexanecarboxylate is CC(F)(F)CCCCCOC(=O)C1CCCCC1.
What is the InChIKey of 6,6-difluoroheptyl cyclohexanecarboxylate?
The InChIKey is SBMXWAAZXUDAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2O2/c1-14(15,16)10-6-3-7-11-18-13(17)12-8-4-2-5-9-12/h12H,2-11H2,1H3.
What are the key properties of 6,6-difluoroheptyl cyclohexanecarboxylate?
6,6-difluoroheptyl cyclohexanecarboxylate has a molecular weight of 262.34 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoroheptyl cyclohexanecarboxylate is sourced from PubChem (CID 58568368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).