heptadecyl 2,5-difluorobenzoate

C24H38F2O2 — CID 91723296

IUPACheptadecyl 2,5-difluorobenzoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)c1cc(F)ccc1F
InChIInChI=1S/C24H38F2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-24(27)22-20-21(25)17-18-23(22)26/h17-18,20H,2-16,19H2,1H3
InChIKeyUANGZHVCHSVWEP-UHFFFAOYSA-N
MW396.56 g/mol
LogP7.99
Rot. Bonds17

About heptadecyl 2,5-difluorobenzoate

heptadecyl 2,5-difluorobenzoate (PubChem CID 91723296) has the molecular formula C24H38F2O2 and a molecular weight of 396.56 g/mol. Its IUPAC name is heptadecyl 2,5-difluorobenzoate.

Molecular Properties

Compound Nameheptadecyl 2,5-difluorobenzoate
PubChem CID91723296
Molecular FormulaC24H38F2O2
Molecular Weight396.56 g/mol
Exact Mass396.28
IUPAC Nameheptadecyl 2,5-difluorobenzoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)c1cc(F)ccc1F
InChIInChI=1S/C24H38F2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-24(27)22-20-21(25)17-18-23(22)26/h17-18,20H,2-16,19H2,1H3
InChIKeyUANGZHVCHSVWEP-UHFFFAOYSA-N
XLogP7.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 57.99
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

5-(2,5-difluorobenzoyl)oxypentyl 2,5-difluorobenzoate
CID 91716914
icosyl 2,4-difluorobenzoate
CID 91723271
heptyl 5-chloro-2-fluorobenzoate
CID 63840188
propyl 2,5-difluorobenzoate
CID 43416946
hexyl 2-amino-5-fluorobenzoate
CID 63447240
icosyl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91734146
dibutyl 4-fluorobenzene-1,2-dicarboxylate
CID 23502472
tridecyl 2-fluorobenzoate
CID 579690
4-methylpentyl 2,5-difluorobenzoate
CID 91716954
nonyl 4-amino-2,5-difluorobenzoate
CID 104700308
butyl 2-bromo-5-fluorobenzoate
CID 112724264
nonyl 4-amino-2-fluorobenzoate
CID 63450769

Frequently Asked Questions

What is the IUPAC name of heptadecyl 2,5-difluorobenzoate?
The IUPAC name of heptadecyl 2,5-difluorobenzoate (CID 91723296) is heptadecyl 2,5-difluorobenzoate.
What is the SMILES notation for heptadecyl 2,5-difluorobenzoate?
The canonical SMILES for heptadecyl 2,5-difluorobenzoate is CCCCCCCCCCCCCCCCCOC(=O)c1cc(F)ccc1F.
What is the InChIKey of heptadecyl 2,5-difluorobenzoate?
The InChIKey is UANGZHVCHSVWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38F2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-24(27)22-20-21(25)17-18-23(22)26/h17-18,20H,2-16,19H2,1H3.
What are the key properties of heptadecyl 2,5-difluorobenzoate?
heptadecyl 2,5-difluorobenzoate has a molecular weight of 396.56 g/mol, XLogP of 7.99, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 2,5-difluorobenzoate is sourced from PubChem (CID 91723296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).