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

C21H30F4O2 — CID 91731130

IUPACtridecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate
SMILESCCCCCCCCC(CCCC)OC(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C21H30F4O2/c1-3-5-7-8-9-10-13-16(12-6-4-2)27-20(26)17-14-11-15-18(19(17)22)21(23,24)25/h11,14-16H,3-10,12-13H2,1-2H3
InChIKeyOFJORVZDSRZDEJ-UHFFFAOYSA-N
MW390.46 g/mol
LogP7.31
Rot. Bonds12

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

tridecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate (PubChem CID 91731130) has the molecular formula C21H30F4O2 and a molecular weight of 390.46 g/mol. Its IUPAC name is tridecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametridecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate
PubChem CID91731130
Molecular FormulaC21H30F4O2
Molecular Weight390.46 g/mol
Exact Mass390.22
IUPAC Nametridecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate
SMILESCCCCCCCCC(CCCC)OC(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C21H30F4O2/c1-3-5-7-8-9-10-13-16(12-6-4-2)27-20(26)17-14-11-15-18(19(17)22)21(23,24)25/h11,14-16H,3-10,12-13H2,1-2H3
InChIKeyOFJORVZDSRZDEJ-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

pentadecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731280
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
tetradecan-6-yl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91731199

Frequently Asked Questions

What is the IUPAC name of tridecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate?
The IUPAC name of tridecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate (CID 91731130) is tridecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate.
What is the SMILES notation for tridecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate?
The canonical SMILES for tridecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate is CCCCCCCCC(CCCC)OC(=O)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of tridecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate?
The InChIKey is OFJORVZDSRZDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F4O2/c1-3-5-7-8-9-10-13-16(12-6-4-2)27-20(26)17-14-11-15-18(19(17)22)21(23,24)25/h11,14-16H,3-10,12-13H2,1-2H3.
What are the key properties of tridecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate?
tridecan-5-yl 2-fluoro-3-(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-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 91731130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).