tetradecan-5-yl 4-fluoro-2-(trifluoromethyl)benzoate

C22H32F4O2 — CID 91731182

IUPACtetradecan-5-yl 4-fluoro-2-(trifluoromethyl)benzoate
SMILESCCCCCCCCCC(CCCC)OC(=O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C22H32F4O2/c1-3-5-7-8-9-10-11-13-18(12-6-4-2)28-21(27)19-15-14-17(23)16-20(19)22(24,25)26/h14-16,18H,3-13H2,1-2H3
InChIKeyVXTFHJUEBBLWBK-UHFFFAOYSA-N
MW404.49 g/mol
LogP7.70
Rot. Bonds13

About tetradecan-5-yl 4-fluoro-2-(trifluoromethyl)benzoate

tetradecan-5-yl 4-fluoro-2-(trifluoromethyl)benzoate (PubChem CID 91731182) has the molecular formula C22H32F4O2 and a molecular weight of 404.49 g/mol. Its IUPAC name is tetradecan-5-yl 4-fluoro-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametetradecan-5-yl 4-fluoro-2-(trifluoromethyl)benzoate
PubChem CID91731182
Molecular FormulaC22H32F4O2
Molecular Weight404.49 g/mol
Exact Mass404.23
IUPAC Nametetradecan-5-yl 4-fluoro-2-(trifluoromethyl)benzoate
SMILESCCCCCCCCCC(CCCC)OC(=O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C22H32F4O2/c1-3-5-7-8-9-10-11-13-18(12-6-4-2)28-21(27)19-15-14-17(23)16-20(19)22(24,25)26/h14-16,18H,3-13H2,1-2H3
InChIKeyVXTFHJUEBBLWBK-UHFFFAOYSA-N
XLogP7.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 57.70
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

dodecan-5-yl 2,4-difluorobenzoate
CID 91717410
tetradecan-5-yl 2,4-difluorobenzoate
CID 91717500
dodecan-4-yl 2,4-difluorobenzoate
CID 91717409
pentadecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731280
tridecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731130
tetradecan-3-yl 2,4-difluorobenzoate
CID 91717394
tridecan-3-yl 2,4-difluorobenzoate
CID 91717391
pentadecan-3-yl 2,4-difluorobenzoate
CID 91717375
tridecan-5-yl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91731137
bis(2-methylnonan-5-yl) 4-fluorobenzene-1,2-dicarboxylate
CID 69124711
tridecan-6-yl 4-fluoro-3-(trifluoromethyl)benzoate
CID 91731127
tetradecan-6-yl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91731199

Frequently Asked Questions

What is the IUPAC name of tetradecan-5-yl 4-fluoro-2-(trifluoromethyl)benzoate?
The IUPAC name of tetradecan-5-yl 4-fluoro-2-(trifluoromethyl)benzoate (CID 91731182) is tetradecan-5-yl 4-fluoro-2-(trifluoromethyl)benzoate.
What is the SMILES notation for tetradecan-5-yl 4-fluoro-2-(trifluoromethyl)benzoate?
The canonical SMILES for tetradecan-5-yl 4-fluoro-2-(trifluoromethyl)benzoate is CCCCCCCCCC(CCCC)OC(=O)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of tetradecan-5-yl 4-fluoro-2-(trifluoromethyl)benzoate?
The InChIKey is VXTFHJUEBBLWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F4O2/c1-3-5-7-8-9-10-11-13-18(12-6-4-2)28-21(27)19-15-14-17(23)16-20(19)22(24,25)26/h14-16,18H,3-13H2,1-2H3.
What are the key properties of tetradecan-5-yl 4-fluoro-2-(trifluoromethyl)benzoate?
tetradecan-5-yl 4-fluoro-2-(trifluoromethyl)benzoate has a molecular weight of 404.49 g/mol, XLogP of 7.70, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecan-5-yl 4-fluoro-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 91731182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).