tetradecan-6-yl 2-fluoro-5-(trifluoromethyl)benzoate

C22H32F4O2 — CID 91731199

IUPACtetradecan-6-yl 2-fluoro-5-(trifluoromethyl)benzoate
SMILESCCCCCCCCC(CCCCC)OC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C22H32F4O2/c1-3-5-7-8-9-11-13-18(12-10-6-4-2)28-21(27)19-16-17(22(24,25)26)14-15-20(19)23/h14-16,18H,3-13H2,1-2H3
InChIKeyFYEDGHLZUXOTCY-UHFFFAOYSA-N
MW404.49 g/mol
LogP7.70
Rot. Bonds13

About tetradecan-6-yl 2-fluoro-5-(trifluoromethyl)benzoate

tetradecan-6-yl 2-fluoro-5-(trifluoromethyl)benzoate (PubChem CID 91731199) has the molecular formula C22H32F4O2 and a molecular weight of 404.49 g/mol. Its IUPAC name is tetradecan-6-yl 2-fluoro-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametetradecan-6-yl 2-fluoro-5-(trifluoromethyl)benzoate
PubChem CID91731199
Molecular FormulaC22H32F4O2
Molecular Weight404.49 g/mol
Exact Mass404.23
IUPAC Nametetradecan-6-yl 2-fluoro-5-(trifluoromethyl)benzoate
SMILESCCCCCCCCC(CCCCC)OC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C22H32F4O2/c1-3-5-7-8-9-11-13-18(12-10-6-4-2)28-21(27)19-16-17(22(24,25)26)14-15-20(19)23/h14-16,18H,3-13H2,1-2H3
InChIKeyFYEDGHLZUXOTCY-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

tridecan-5-yl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91731137
tetradecan-3-yl 2,5-bis(trifluoromethyl)benzoate
CID 91737801
icosyl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91734146
dodecan-3-yl 2,5-difluorobenzoate
CID 91717408
tridecan-6-yl 4-fluoro-3-(trifluoromethyl)benzoate
CID 91731127
tetradecan-5-yl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91731182
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
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193

Frequently Asked Questions

What is the IUPAC name of tetradecan-6-yl 2-fluoro-5-(trifluoromethyl)benzoate?
The IUPAC name of tetradecan-6-yl 2-fluoro-5-(trifluoromethyl)benzoate (CID 91731199) is tetradecan-6-yl 2-fluoro-5-(trifluoromethyl)benzoate.
What is the SMILES notation for tetradecan-6-yl 2-fluoro-5-(trifluoromethyl)benzoate?
The canonical SMILES for tetradecan-6-yl 2-fluoro-5-(trifluoromethyl)benzoate is CCCCCCCCC(CCCCC)OC(=O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of tetradecan-6-yl 2-fluoro-5-(trifluoromethyl)benzoate?
The InChIKey is FYEDGHLZUXOTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F4O2/c1-3-5-7-8-9-11-13-18(12-10-6-4-2)28-21(27)19-16-17(22(24,25)26)14-15-20(19)23/h14-16,18H,3-13H2,1-2H3.
What are the key properties of tetradecan-6-yl 2-fluoro-5-(trifluoromethyl)benzoate?
tetradecan-6-yl 2-fluoro-5-(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-6-yl 2-fluoro-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 91731199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).