tridecyl 2-fluoro-3-(trifluoromethyl)benzoate

C21H30F4O2 — CID 91731222

IUPACtridecyl 2-fluoro-3-(trifluoromethyl)benzoate
SMILESCCCCCCCCCCCCCOC(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C21H30F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-27-20(26)17-14-13-15-18(19(17)22)21(23,24)25/h13-15H,2-12,16H2,1H3
InChIKeyGPLPQLIBQWMIPQ-UHFFFAOYSA-N
MW390.46 g/mol
LogP7.31
Rot. Bonds13

About tridecyl 2-fluoro-3-(trifluoromethyl)benzoate

tridecyl 2-fluoro-3-(trifluoromethyl)benzoate (PubChem CID 91731222) has the molecular formula C21H30F4O2 and a molecular weight of 390.46 g/mol. Its IUPAC name is tridecyl 2-fluoro-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametridecyl 2-fluoro-3-(trifluoromethyl)benzoate
PubChem CID91731222
Molecular FormulaC21H30F4O2
Molecular Weight390.46 g/mol
Exact Mass390.22
IUPAC Nametridecyl 2-fluoro-3-(trifluoromethyl)benzoate
SMILESCCCCCCCCCCCCCOC(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C21H30F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-27-20(26)17-14-13-15-18(19(17)22)21(23,24)25/h13-15H,2-12,16H2,1H3
InChIKeyGPLPQLIBQWMIPQ-UHFFFAOYSA-N
XLogP7.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.46
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tridecyl 2-fluoro-3-(trifluoromethyl)benzoate 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

heptyl 2,3-bis(trifluoromethyl)benzoate
CID 139714224
4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-heptyl benzene-1,4-dicarboxylate
CID 91738377
octyl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730635
2-(2-methoxyethoxy)ethyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 115682836
undecyl 2-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739550
pentadecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731280
tridecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731130
1-O-nonyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
CID 91736740
1-O-hexadecyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
CID 91736733
ditridecyl benzene-1,2-dicarboxylate
CID 8379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599

Frequently Asked Questions

What is the IUPAC name of tridecyl 2-fluoro-3-(trifluoromethyl)benzoate?
The IUPAC name of tridecyl 2-fluoro-3-(trifluoromethyl)benzoate (CID 91731222) is tridecyl 2-fluoro-3-(trifluoromethyl)benzoate.
What is the SMILES notation for tridecyl 2-fluoro-3-(trifluoromethyl)benzoate?
The canonical SMILES for tridecyl 2-fluoro-3-(trifluoromethyl)benzoate is CCCCCCCCCCCCCOC(=O)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of tridecyl 2-fluoro-3-(trifluoromethyl)benzoate?
The InChIKey is GPLPQLIBQWMIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-27-20(26)17-14-13-15-18(19(17)22)21(23,24)25/h13-15H,2-12,16H2,1H3.
What are the key properties of tridecyl 2-fluoro-3-(trifluoromethyl)benzoate?
tridecyl 2-fluoro-3-(trifluoromethyl)benzoate has a molecular weight of 390.46 g/mol, XLogP of 7.31, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 2-fluoro-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 91731222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).