pentadecyl 2,6-difluoro-3-methylbenzoate

C23H36F2O2 — CID 91726351

IUPACpentadecyl 2,6-difluoro-3-methylbenzoate
SMILESCCCCCCCCCCCCCCCOC(=O)c1c(F)ccc(C)c1F
InChIInChI=1S/C23H36F2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-23(26)21-20(24)17-16-19(2)22(21)25/h16-17H,3-15,18H2,1-2H3
InChIKeyGDUDFOFZZXIORV-UHFFFAOYSA-N
MW382.54 g/mol
LogP7.52
Rot. Bonds15

About pentadecyl 2,6-difluoro-3-methylbenzoate

pentadecyl 2,6-difluoro-3-methylbenzoate (PubChem CID 91726351) has the molecular formula C23H36F2O2 and a molecular weight of 382.54 g/mol. Its IUPAC name is pentadecyl 2,6-difluoro-3-methylbenzoate.

Molecular Properties

Compound Namepentadecyl 2,6-difluoro-3-methylbenzoate
PubChem CID91726351
Molecular FormulaC23H36F2O2
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Namepentadecyl 2,6-difluoro-3-methylbenzoate
SMILESCCCCCCCCCCCCCCCOC(=O)c1c(F)ccc(C)c1F
InChIInChI=1S/C23H36F2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-23(26)21-20(24)17-16-19(2)22(21)25/h16-17H,3-15,18H2,1-2H3
InChIKeyGDUDFOFZZXIORV-UHFFFAOYSA-N
XLogP7.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 57.52
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

tridecyl 2,6-difluoro-3-methylbenzoate
CID 91726349
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 pentadecyl 2,6-difluoro-3-methylbenzoate?
The IUPAC name of pentadecyl 2,6-difluoro-3-methylbenzoate (CID 91726351) is pentadecyl 2,6-difluoro-3-methylbenzoate.
What is the SMILES notation for pentadecyl 2,6-difluoro-3-methylbenzoate?
The canonical SMILES for pentadecyl 2,6-difluoro-3-methylbenzoate is CCCCCCCCCCCCCCCOC(=O)c1c(F)ccc(C)c1F.
What is the InChIKey of pentadecyl 2,6-difluoro-3-methylbenzoate?
The InChIKey is GDUDFOFZZXIORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-23(26)21-20(24)17-16-19(2)22(21)25/h16-17H,3-15,18H2,1-2H3.
What are the key properties of pentadecyl 2,6-difluoro-3-methylbenzoate?
pentadecyl 2,6-difluoro-3-methylbenzoate has a molecular weight of 382.54 g/mol, XLogP of 7.52, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 2,6-difluoro-3-methylbenzoate is sourced from PubChem (CID 91726351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).