tridecyl 2,6-difluoro-3-methylbenzoate

C21H32F2O2 — CID 91726349

IUPACtridecyl 2,6-difluoro-3-methylbenzoate
SMILESCCCCCCCCCCCCCOC(=O)c1c(F)ccc(C)c1F
InChIInChI=1S/C21H32F2O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-25-21(24)19-18(22)15-14-17(2)20(19)23/h14-15H,3-13,16H2,1-2H3
InChIKeyRZCDMHNCZOSTSL-UHFFFAOYSA-N
MW354.48 g/mol
LogP6.74
Rot. Bonds13

About tridecyl 2,6-difluoro-3-methylbenzoate

tridecyl 2,6-difluoro-3-methylbenzoate (PubChem CID 91726349) has the molecular formula C21H32F2O2 and a molecular weight of 354.48 g/mol. Its IUPAC name is tridecyl 2,6-difluoro-3-methylbenzoate.

Molecular Properties

Compound Nametridecyl 2,6-difluoro-3-methylbenzoate
PubChem CID91726349
Molecular FormulaC21H32F2O2
Molecular Weight354.48 g/mol
Exact Mass354.24
IUPAC Nametridecyl 2,6-difluoro-3-methylbenzoate
SMILESCCCCCCCCCCCCCOC(=O)c1c(F)ccc(C)c1F
InChIInChI=1S/C21H32F2O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-25-21(24)19-18(22)15-14-17(2)20(19)23/h14-15H,3-13,16H2,1-2H3
InChIKeyRZCDMHNCZOSTSL-UHFFFAOYSA-N
XLogP6.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.48
LogP ≤ 56.74
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

pentadecyl 2,6-difluoro-3-methylbenzoate
CID 91726351
butyl 3-amino-2,6-difluorobenzoate
CID 70315596
hexyl 4-amino-2,3,5,6-tetrafluorobenzoate
CID 102195533
octyl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730635
tetradecyl 3,4-difluorobenzoate
CID 91717371
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
heptyl 5-chloro-2-fluorobenzoate
CID 63840188
heptadecyl 2,5-difluorobenzoate
CID 91723296
hexyl 1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate
CID 91722297
pentyl 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carboxylate
CID 91722248
tridecyl 2-fluorobenzoate
CID 579690

Frequently Asked Questions

What is the IUPAC name of tridecyl 2,6-difluoro-3-methylbenzoate?
The IUPAC name of tridecyl 2,6-difluoro-3-methylbenzoate (CID 91726349) is tridecyl 2,6-difluoro-3-methylbenzoate.
What is the SMILES notation for tridecyl 2,6-difluoro-3-methylbenzoate?
The canonical SMILES for tridecyl 2,6-difluoro-3-methylbenzoate is CCCCCCCCCCCCCOC(=O)c1c(F)ccc(C)c1F.
What is the InChIKey of tridecyl 2,6-difluoro-3-methylbenzoate?
The InChIKey is RZCDMHNCZOSTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-25-21(24)19-18(22)15-14-17(2)20(19)23/h14-15H,3-13,16H2,1-2H3.
What are the key properties of tridecyl 2,6-difluoro-3-methylbenzoate?
tridecyl 2,6-difluoro-3-methylbenzoate has a molecular weight of 354.48 g/mol, XLogP of 6.74, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 2,6-difluoro-3-methylbenzoate is sourced from PubChem (CID 91726349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).