ethyl 2,2-difluoro-12-phenyldodecanoate

C20H30F2O2 — CID 10969876

IUPACethyl 2,2-difluoro-12-phenyldodecanoate
SMILESCCOC(=O)C(F)(F)CCCCCCCCCCc1ccccc1
InChIInChI=1S/C20H30F2O2/c1-2-24-19(23)20(21,22)17-13-8-6-4-3-5-7-10-14-18-15-11-9-12-16-18/h9,11-12,15-16H,2-8,10,13-14,17H2,1H3
InChIKeyJCCBWPSNNNTHEN-UHFFFAOYSA-N
MW340.45 g/mol
LogP5.94
Rot. Bonds13

About ethyl 2,2-difluoro-12-phenyldodecanoate

ethyl 2,2-difluoro-12-phenyldodecanoate (PubChem CID 10969876) has the molecular formula C20H30F2O2 and a molecular weight of 340.45 g/mol. Its IUPAC name is ethyl 2,2-difluoro-12-phenyldodecanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-12-phenyldodecanoate
PubChem CID10969876
Molecular FormulaC20H30F2O2
Molecular Weight340.45 g/mol
Exact Mass340.22
IUPAC Nameethyl 2,2-difluoro-12-phenyldodecanoate
SMILESCCOC(=O)C(F)(F)CCCCCCCCCCc1ccccc1
InChIInChI=1S/C20H30F2O2/c1-2-24-19(23)20(21,22)17-13-8-6-4-3-5-7-10-14-18-15-11-9-12-16-18/h9,11-12,15-16H,2-8,10,13-14,17H2,1H3
InChIKeyJCCBWPSNNNTHEN-UHFFFAOYSA-N
XLogP5.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.45
LogP ≤ 55.94
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-12-phenyldodecanoate?
The IUPAC name of ethyl 2,2-difluoro-12-phenyldodecanoate (CID 10969876) is ethyl 2,2-difluoro-12-phenyldodecanoate.
What is the SMILES notation for ethyl 2,2-difluoro-12-phenyldodecanoate?
The canonical SMILES for ethyl 2,2-difluoro-12-phenyldodecanoate is CCOC(=O)C(F)(F)CCCCCCCCCCc1ccccc1.
What is the InChIKey of ethyl 2,2-difluoro-12-phenyldodecanoate?
The InChIKey is JCCBWPSNNNTHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2O2/c1-2-24-19(23)20(21,22)17-13-8-6-4-3-5-7-10-14-18-15-11-9-12-16-18/h9,11-12,15-16H,2-8,10,13-14,17H2,1H3.
What are the key properties of ethyl 2,2-difluoro-12-phenyldodecanoate?
ethyl 2,2-difluoro-12-phenyldodecanoate has a molecular weight of 340.45 g/mol, XLogP of 5.94, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-12-phenyldodecanoate is sourced from PubChem (CID 10969876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).