tridecan-5-yl 2-fluoro-5-(trifluoromethyl)benzoate

C21H30F4O2 — CID 91731137

IUPACtridecan-5-yl 2-fluoro-5-(trifluoromethyl)benzoate
SMILESCCCCCCCCC(CCCC)OC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C21H30F4O2/c1-3-5-7-8-9-10-12-17(11-6-4-2)27-20(26)18-15-16(21(23,24)25)13-14-19(18)22/h13-15,17H,3-12H2,1-2H3
InChIKeyVOISMNNLCWFUOV-UHFFFAOYSA-N
MW390.46 g/mol
LogP7.31
Rot. Bonds12

About tridecan-5-yl 2-fluoro-5-(trifluoromethyl)benzoate

tridecan-5-yl 2-fluoro-5-(trifluoromethyl)benzoate (PubChem CID 91731137) has the molecular formula C21H30F4O2 and a molecular weight of 390.46 g/mol. Its IUPAC name is tridecan-5-yl 2-fluoro-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametridecan-5-yl 2-fluoro-5-(trifluoromethyl)benzoate
PubChem CID91731137
Molecular FormulaC21H30F4O2
Molecular Weight390.46 g/mol
Exact Mass390.22
IUPAC Nametridecan-5-yl 2-fluoro-5-(trifluoromethyl)benzoate
SMILESCCCCCCCCC(CCCC)OC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C21H30F4O2/c1-3-5-7-8-9-10-12-17(11-6-4-2)27-20(26)18-15-16(21(23,24)25)13-14-19(18)22/h13-15,17H,3-12H2,1-2H3
InChIKeyVOISMNNLCWFUOV-UHFFFAOYSA-N
XLogP7.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.46
LogP ≤ 57.31
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

tetradecan-6-yl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91731199
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
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
tridecan-6-yl 4-fluoro-3-(trifluoromethyl)benzoate
CID 91731127
tridecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731130
pentadecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731280
dodecan-4-yl 2,4-difluorobenzoate
CID 91717409
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193

Frequently Asked Questions

What is the IUPAC name of tridecan-5-yl 2-fluoro-5-(trifluoromethyl)benzoate?
The IUPAC name of tridecan-5-yl 2-fluoro-5-(trifluoromethyl)benzoate (CID 91731137) is tridecan-5-yl 2-fluoro-5-(trifluoromethyl)benzoate.
What is the SMILES notation for tridecan-5-yl 2-fluoro-5-(trifluoromethyl)benzoate?
The canonical SMILES for tridecan-5-yl 2-fluoro-5-(trifluoromethyl)benzoate is CCCCCCCCC(CCCC)OC(=O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of tridecan-5-yl 2-fluoro-5-(trifluoromethyl)benzoate?
The InChIKey is VOISMNNLCWFUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F4O2/c1-3-5-7-8-9-10-12-17(11-6-4-2)27-20(26)18-15-16(21(23,24)25)13-14-19(18)22/h13-15,17H,3-12H2,1-2H3.
What are the key properties of tridecan-5-yl 2-fluoro-5-(trifluoromethyl)benzoate?
tridecan-5-yl 2-fluoro-5-(trifluoromethyl)benzoate has a molecular weight of 390.46 g/mol, XLogP of 7.31, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecan-5-yl 2-fluoro-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 91731137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).