ethyl 2,2-difluorotetradecanoate

C16H30F2O2 — CID 537259

IUPACethyl 2,2-difluorotetradecanoate
SMILESCCCCCCCCCCCCC(F)(F)C(=O)OCC
InChIInChI=1S/C16H30F2O2/c1-3-5-6-7-8-9-10-11-12-13-14-16(17,18)15(19)20-4-2/h3-14H2,1-2H3
InChIKeyBFZPJRCHANBANN-UHFFFAOYSA-N
MW292.41 g/mol
LogP5.50
Rot. Bonds13

About ethyl 2,2-difluorotetradecanoate

ethyl 2,2-difluorotetradecanoate (PubChem CID 537259) has the molecular formula C16H30F2O2 and a molecular weight of 292.41 g/mol. Its IUPAC name is ethyl 2,2-difluorotetradecanoate.

Molecular Properties

Compound Nameethyl 2,2-difluorotetradecanoate
PubChem CID537259
Molecular FormulaC16H30F2O2
Molecular Weight292.41 g/mol
Exact Mass292.22
IUPAC Nameethyl 2,2-difluorotetradecanoate
SMILESCCCCCCCCCCCCC(F)(F)C(=O)OCC
InChIInChI=1S/C16H30F2O2/c1-3-5-6-7-8-9-10-11-12-13-14-16(17,18)15(19)20-4-2/h3-14H2,1-2H3
InChIKeyBFZPJRCHANBANN-UHFFFAOYSA-N
XLogP5.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.41
LogP ≤ 55.50
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 ethyl 2,2-difluorotetradecanoate?
The IUPAC name of ethyl 2,2-difluorotetradecanoate (CID 537259) is ethyl 2,2-difluorotetradecanoate.
What is the SMILES notation for ethyl 2,2-difluorotetradecanoate?
The canonical SMILES for ethyl 2,2-difluorotetradecanoate is CCCCCCCCCCCCC(F)(F)C(=O)OCC.
What is the InChIKey of ethyl 2,2-difluorotetradecanoate?
The InChIKey is BFZPJRCHANBANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F2O2/c1-3-5-6-7-8-9-10-11-12-13-14-16(17,18)15(19)20-4-2/h3-14H2,1-2H3.
What are the key properties of ethyl 2,2-difluorotetradecanoate?
ethyl 2,2-difluorotetradecanoate has a molecular weight of 292.41 g/mol, XLogP of 5.50, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluorotetradecanoate is sourced from PubChem (CID 537259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).