pentadecan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate

C23H34F4O2 — CID 91730713

IUPACpentadecan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate
SMILESCCCCCCCCCCCCCC(C)OC(=O)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C23H34F4O2/c1-3-4-5-6-7-8-9-10-11-12-13-15-18(2)29-22(28)21-19(23(25,26)27)16-14-17-20(21)24/h14,16-18H,3-13,15H2,1-2H3
InChIKeyWKQOJRNGTKEECW-UHFFFAOYSA-N
MW418.52 g/mol
LogP8.09
Rot. Bonds14

About pentadecan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate

pentadecan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate (PubChem CID 91730713) has the molecular formula C23H34F4O2 and a molecular weight of 418.52 g/mol. Its IUPAC name is pentadecan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namepentadecan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate
PubChem CID91730713
Molecular FormulaC23H34F4O2
Molecular Weight418.52 g/mol
Exact Mass418.25
IUPAC Namepentadecan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate
SMILESCCCCCCCCCCCCCC(C)OC(=O)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C23H34F4O2/c1-3-4-5-6-7-8-9-10-11-12-13-15-18(2)29-22(28)21-19(23(25,26)27)16-14-17-20(21)24/h14,16-18H,3-13,15H2,1-2H3
InChIKeyWKQOJRNGTKEECW-UHFFFAOYSA-N
XLogP8.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 58.09
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

pentan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730854
octyl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730635
pentadecan-2-yl 3-fluorobenzoate
CID 579150
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
octadecyl 2-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739573
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
tridecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731130
pentadecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731280
1-(trifluoromethyl)-2-undecan-2-yloxybenzene
CID 150002093
1-nonan-2-yloxy-2-(trifluoromethyl)benzene
CID 130445178
methyl 2,6-difluorobenzoate;tricosane
CID 174987111
pentadecan-2-yl 3-methylbenzoate
CID 531573

Frequently Asked Questions

What is the IUPAC name of pentadecan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate?
The IUPAC name of pentadecan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate (CID 91730713) is pentadecan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate.
What is the SMILES notation for pentadecan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate?
The canonical SMILES for pentadecan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate is CCCCCCCCCCCCCC(C)OC(=O)c1c(F)cccc1C(F)(F)F.
What is the InChIKey of pentadecan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate?
The InChIKey is WKQOJRNGTKEECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F4O2/c1-3-4-5-6-7-8-9-10-11-12-13-15-18(2)29-22(28)21-19(23(25,26)27)16-14-17-20(21)24/h14,16-18H,3-13,15H2,1-2H3.
What are the key properties of pentadecan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate?
pentadecan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate has a molecular weight of 418.52 g/mol, XLogP of 8.09, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate is sourced from PubChem (CID 91730713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).