tetradecyl 3,4-difluorobenzoate

C21H32F2O2 — CID 91717371

IUPACtetradecyl 3,4-difluorobenzoate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C21H32F2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25-21(24)18-14-15-19(22)20(23)17-18/h14-15,17H,2-13,16H2,1H3
InChIKeyHNFNBFHQNDOKQO-UHFFFAOYSA-N
MW354.48 g/mol
LogP6.82
Rot. Bonds14

About tetradecyl 3,4-difluorobenzoate

tetradecyl 3,4-difluorobenzoate (PubChem CID 91717371) has the molecular formula C21H32F2O2 and a molecular weight of 354.48 g/mol. Its IUPAC name is tetradecyl 3,4-difluorobenzoate.

Molecular Properties

Compound Nametetradecyl 3,4-difluorobenzoate
PubChem CID91717371
Molecular FormulaC21H32F2O2
Molecular Weight354.48 g/mol
Exact Mass354.24
IUPAC Nametetradecyl 3,4-difluorobenzoate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C21H32F2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25-21(24)18-14-15-19(22)20(23)17-18/h14-15,17H,2-13,16H2,1H3
InChIKeyHNFNBFHQNDOKQO-UHFFFAOYSA-N
XLogP6.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.48
LogP ≤ 56.82
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

4-O-[(3,4-difluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740368
hexyl 4-fluoro-3-(trifluoromethyl)benzoate
CID 63839705
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
3-(propylamino)propyl 3,4-difluorobenzoate
CID 82532695
2-(butylamino)ethyl 3,4-difluorobenzoate
CID 82532364
1-O-heptyl 4-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,4-dicarboxylate
CID 91719148
butyl 4-fluoro-3-methylbenzoate
CID 63297434
hept-6-ynyl 3,4-difluorobenzoate
CID 75450729
pentyl 3-fluoro-4-nitrobenzoate
CID 63841506
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
butyl 3-chloro-4-fluorobenzoate
CID 79020284

Frequently Asked Questions

What is the IUPAC name of tetradecyl 3,4-difluorobenzoate?
The IUPAC name of tetradecyl 3,4-difluorobenzoate (CID 91717371) is tetradecyl 3,4-difluorobenzoate.
What is the SMILES notation for tetradecyl 3,4-difluorobenzoate?
The canonical SMILES for tetradecyl 3,4-difluorobenzoate is CCCCCCCCCCCCCCOC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of tetradecyl 3,4-difluorobenzoate?
The InChIKey is HNFNBFHQNDOKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25-21(24)18-14-15-19(22)20(23)17-18/h14-15,17H,2-13,16H2,1H3.
What are the key properties of tetradecyl 3,4-difluorobenzoate?
tetradecyl 3,4-difluorobenzoate has a molecular weight of 354.48 g/mol, XLogP of 6.82, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 3,4-difluorobenzoate is sourced from PubChem (CID 91717371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).