pentadecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate

C23H34F4O2 — CID 91731280

IUPACpentadecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate
SMILESCCCCCCCCCCC(CCCC)OC(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C23H34F4O2/c1-3-5-7-8-9-10-11-12-15-18(14-6-4-2)29-22(28)19-16-13-17-20(21(19)24)23(25,26)27/h13,16-18H,3-12,14-15H2,1-2H3
InChIKeyDRSIHSCTEJFZBR-UHFFFAOYSA-N
MW418.52 g/mol
LogP8.09
Rot. Bonds14

About pentadecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate

pentadecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate (PubChem CID 91731280) has the molecular formula C23H34F4O2 and a molecular weight of 418.52 g/mol. Its IUPAC name is pentadecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namepentadecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate
PubChem CID91731280
Molecular FormulaC23H34F4O2
Molecular Weight418.52 g/mol
Exact Mass418.25
IUPAC Namepentadecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate
SMILESCCCCCCCCCCC(CCCC)OC(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C23H34F4O2/c1-3-5-7-8-9-10-11-12-15-18(14-6-4-2)29-22(28)19-16-13-17-20(21(19)24)23(25,26)27/h13,16-18H,3-12,14-15H2,1-2H3
InChIKeyDRSIHSCTEJFZBR-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

tridecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731130
dodecan-6-yl 3-chloro-2-fluorobenzoate
CID 91722717
tetradecan-5-yl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91731182
tridecyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731222
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
tridecan-5-yl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91731137
tetradecan-5-yl 2-methylbenzoate
CID 531583
2-fluoro-N-heptyl-N-pentyl-3-(trifluoromethyl)benzamide
CID 91731393
2-fluoro-N-pentyl-3-(trifluoromethyl)-N-undecylbenzamide
CID 91731414
tridecan-6-yl 4-fluoro-3-(trifluoromethyl)benzoate
CID 91731127

Frequently Asked Questions

What is the IUPAC name of pentadecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate?
The IUPAC name of pentadecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate (CID 91731280) is pentadecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate.
What is the SMILES notation for pentadecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate?
The canonical SMILES for pentadecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate is CCCCCCCCCCC(CCCC)OC(=O)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of pentadecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate?
The InChIKey is DRSIHSCTEJFZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F4O2/c1-3-5-7-8-9-10-11-12-15-18(14-6-4-2)29-22(28)19-16-13-17-20(21(19)24)23(25,26)27/h13,16-18H,3-12,14-15H2,1-2H3.
What are the key properties of pentadecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate?
pentadecan-5-yl 2-fluoro-3-(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-5-yl 2-fluoro-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 91731280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).