3-cyanopropyl 2,6-difluorobenzoate

C11H9F2NO2 — CID 132538638

IUPAC3-cyanopropyl 2,6-difluorobenzoate
SMILESN#CCCCOC(=O)c1c(F)cccc1F
InChIInChI=1S/C11H9F2NO2/c12-8-4-3-5-9(13)10(8)11(15)16-7-2-1-6-14/h3-5H,1-2,7H2
InChIKeyOZLAQJKLWCISST-UHFFFAOYSA-N
MW225.19 g/mol
LogP2.43
Rot. Bonds4

About 3-cyanopropyl 2,6-difluorobenzoate

3-cyanopropyl 2,6-difluorobenzoate (PubChem CID 132538638) has the molecular formula C11H9F2NO2 and a molecular weight of 225.19 g/mol. Its IUPAC name is 3-cyanopropyl 2,6-difluorobenzoate.

Molecular Properties

Compound Name3-cyanopropyl 2,6-difluorobenzoate
PubChem CID132538638
Molecular FormulaC11H9F2NO2
Molecular Weight225.19 g/mol
Exact Mass225.06
IUPAC Name3-cyanopropyl 2,6-difluorobenzoate
SMILESN#CCCCOC(=O)c1c(F)cccc1F
InChIInChI=1S/C11H9F2NO2/c12-8-4-3-5-9(13)10(8)11(15)16-7-2-1-6-14/h3-5H,1-2,7H2
InChIKeyOZLAQJKLWCISST-UHFFFAOYSA-N
XLogP2.43
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-cyanopropyl 3-cyanobenzoate
CID 46573563
2-(2,6-difluorobenzoyl)oxyethanesulfonic acid
CID 129061837
4-methylpentyl 2-amino-6-fluorobenzoate
CID 61302884
3-cyanopropyl 2-amino-3-methylbenzoate
CID 60733416
ethyl 2,6-difluorobenzoate
CID 519631
2-methylpropyl 2,6-difluorobenzoate
CID 587969
5-cyanopentyl benzoate
CID 118627179
pent-4-ynyl 2-fluorobenzoate
CID 87443524
2,2,2-trifluoroethyl 2,6-difluorobenzoate
CID 22149750
2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate
CID 23502332
3-cyanopropyl 2-methylsulfonylbenzoate
CID 43022219
4-cyanobutyl thiophene-2-carboxylate
CID 132538634

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl 2,6-difluorobenzoate?
The IUPAC name of 3-cyanopropyl 2,6-difluorobenzoate (CID 132538638) is 3-cyanopropyl 2,6-difluorobenzoate.
What is the SMILES notation for 3-cyanopropyl 2,6-difluorobenzoate?
The canonical SMILES for 3-cyanopropyl 2,6-difluorobenzoate is N#CCCCOC(=O)c1c(F)cccc1F.
What is the InChIKey of 3-cyanopropyl 2,6-difluorobenzoate?
The InChIKey is OZLAQJKLWCISST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO2/c12-8-4-3-5-9(13)10(8)11(15)16-7-2-1-6-14/h3-5H,1-2,7H2.
What are the key properties of 3-cyanopropyl 2,6-difluorobenzoate?
3-cyanopropyl 2,6-difluorobenzoate has a molecular weight of 225.19 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl 2,6-difluorobenzoate is sourced from PubChem (CID 132538638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).