tridecan-3-yl 2,4-difluorobenzoate

C20H30F2O2 — CID 91717391

IUPACtridecan-3-yl 2,4-difluorobenzoate
SMILESCCCCCCCCCCC(CC)OC(=O)c1ccc(F)cc1F
InChIInChI=1S/C20H30F2O2/c1-3-5-6-7-8-9-10-11-12-17(4-2)24-20(23)18-14-13-16(21)15-19(18)22/h13-15,17H,3-12H2,1-2H3
InChIKeyOHULJZSIVFZJRQ-UHFFFAOYSA-N
MW340.45 g/mol
LogP6.43
Rot. Bonds12

About tridecan-3-yl 2,4-difluorobenzoate

tridecan-3-yl 2,4-difluorobenzoate (PubChem CID 91717391) has the molecular formula C20H30F2O2 and a molecular weight of 340.45 g/mol. Its IUPAC name is tridecan-3-yl 2,4-difluorobenzoate.

Molecular Properties

Compound Nametridecan-3-yl 2,4-difluorobenzoate
PubChem CID91717391
Molecular FormulaC20H30F2O2
Molecular Weight340.45 g/mol
Exact Mass340.22
IUPAC Nametridecan-3-yl 2,4-difluorobenzoate
SMILESCCCCCCCCCCC(CC)OC(=O)c1ccc(F)cc1F
InChIInChI=1S/C20H30F2O2/c1-3-5-6-7-8-9-10-11-12-17(4-2)24-20(23)18-14-13-16(21)15-19(18)22/h13-15,17H,3-12H2,1-2H3
InChIKeyOHULJZSIVFZJRQ-UHFFFAOYSA-N
XLogP6.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.45
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tridecan-3-yl 2,4-difluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pentadecan-3-yl 2,4-difluorobenzoate
CID 91717375
tetradecan-3-yl 2,4-difluorobenzoate
CID 91717394
dodecan-5-yl 2,4-difluorobenzoate
CID 91717410
tetradecan-5-yl 2,4-difluorobenzoate
CID 91717500
dodecan-4-yl 2,4-difluorobenzoate
CID 91717409
dodecan-3-yl 2,5-difluorobenzoate
CID 91717408
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
tetradecan-5-yl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91731182
icosyl 2,4-difluorobenzoate
CID 91723271
[2-fluoro-4-(3-fluoro-4-nonan-3-yloxycarbonylphenoxy)carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 101116761
bis(2-methylnonan-5-yl) 4-fluorobenzene-1,2-dicarboxylate
CID 69124711
3,4-bis(octan-3-yloxycarbonyl)benzoic acid
CID 137359169

Frequently Asked Questions

What is the IUPAC name of tridecan-3-yl 2,4-difluorobenzoate?
The IUPAC name of tridecan-3-yl 2,4-difluorobenzoate (CID 91717391) is tridecan-3-yl 2,4-difluorobenzoate.
What is the SMILES notation for tridecan-3-yl 2,4-difluorobenzoate?
The canonical SMILES for tridecan-3-yl 2,4-difluorobenzoate is CCCCCCCCCCC(CC)OC(=O)c1ccc(F)cc1F.
What is the InChIKey of tridecan-3-yl 2,4-difluorobenzoate?
The InChIKey is OHULJZSIVFZJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2O2/c1-3-5-6-7-8-9-10-11-12-17(4-2)24-20(23)18-14-13-16(21)15-19(18)22/h13-15,17H,3-12H2,1-2H3.
What are the key properties of tridecan-3-yl 2,4-difluorobenzoate?
tridecan-3-yl 2,4-difluorobenzoate has a molecular weight of 340.45 g/mol, XLogP of 6.43, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecan-3-yl 2,4-difluorobenzoate is sourced from PubChem (CID 91717391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).