octadecyl 3-fluoro-5-(trifluoromethyl)benzoate

C26H40F4O2 — CID 91730687

IUPACoctadecyl 3-fluoro-5-(trifluoromethyl)benzoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H40F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-25(31)22-19-23(26(28,29)30)21-24(27)20-22/h19-21H,2-18H2,1H3
InChIKeyBISSECQBHZYFHV-UHFFFAOYSA-N
MW460.60 g/mol
LogP9.26
Rot. Bonds18

About octadecyl 3-fluoro-5-(trifluoromethyl)benzoate

octadecyl 3-fluoro-5-(trifluoromethyl)benzoate (PubChem CID 91730687) has the molecular formula C26H40F4O2 and a molecular weight of 460.60 g/mol. Its IUPAC name is octadecyl 3-fluoro-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameoctadecyl 3-fluoro-5-(trifluoromethyl)benzoate
PubChem CID91730687
Molecular FormulaC26H40F4O2
Molecular Weight460.60 g/mol
Exact Mass460.30
IUPAC Nameoctadecyl 3-fluoro-5-(trifluoromethyl)benzoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H40F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-25(31)22-19-23(26(28,29)30)21-24(27)20-22/h19-21H,2-18H2,1H3
InChIKeyBISSECQBHZYFHV-UHFFFAOYSA-N
XLogP9.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze octadecyl 3-fluoro-5-(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

nonadecyl 3-fluoro-5-(trifluoromethyl)benzoate
CID 91698375
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
undecyl 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate
CID 91737201
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
icosyl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91734146
icosyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91744892
octyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731428
heptadecyl 3-fluorobenzoate
CID 588123
3-fluoro-N-hexadecyl-5-(trifluoromethyl)benzamide
CID 91731345
hexadecyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739313
decyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739308

Frequently Asked Questions

What is the IUPAC name of octadecyl 3-fluoro-5-(trifluoromethyl)benzoate?
The IUPAC name of octadecyl 3-fluoro-5-(trifluoromethyl)benzoate (CID 91730687) is octadecyl 3-fluoro-5-(trifluoromethyl)benzoate.
What is the SMILES notation for octadecyl 3-fluoro-5-(trifluoromethyl)benzoate?
The canonical SMILES for octadecyl 3-fluoro-5-(trifluoromethyl)benzoate is CCCCCCCCCCCCCCCCCCOC(=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of octadecyl 3-fluoro-5-(trifluoromethyl)benzoate?
The InChIKey is BISSECQBHZYFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-25(31)22-19-23(26(28,29)30)21-24(27)20-22/h19-21H,2-18H2,1H3.
What are the key properties of octadecyl 3-fluoro-5-(trifluoromethyl)benzoate?
octadecyl 3-fluoro-5-(trifluoromethyl)benzoate has a molecular weight of 460.60 g/mol, XLogP of 9.26, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-fluoro-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 91730687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).