(4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate

C17H12F3NO2 — CID 20683350

IUPAC(4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate
SMILESCCCc1cc(F)c(C(=O)Oc2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C17H12F3NO2/c1-2-3-10-6-14(19)16(15(20)7-10)17(22)23-12-5-4-11(9-21)13(18)8-12/h4-8H,2-3H2,1H3
InChIKeyOVRBLJVJPRAURA-UHFFFAOYSA-N
MW319.28 g/mol
LogP4.15
Rot. Bonds4

About (4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate

(4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate (PubChem CID 20683350) has the molecular formula C17H12F3NO2 and a molecular weight of 319.28 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate
PubChem CID20683350
Molecular FormulaC17H12F3NO2
Molecular Weight319.28 g/mol
Exact Mass319.08
IUPAC Name(4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate
SMILESCCCc1cc(F)c(C(=O)Oc2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C17H12F3NO2/c1-2-3-10-6-14(19)16(15(20)7-10)17(22)23-12-5-4-11(9-21)13(18)8-12/h4-8H,2-3H2,1H3
InChIKeyOVRBLJVJPRAURA-UHFFFAOYSA-N
XLogP4.15
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate
CID 20625434
(4-cyano-3-fluorophenyl) 2,6-difluoro-4-[2-(4-propylcyclohexyl)propyl]benzoate
CID 139708596
(4-cyano-3-fluorophenyl) 7-ethyl-1,3-difluorophenanthrene-2-carboxylate
CID 139884234
(4-cyano-3-fluorophenyl) 1,3-difluoro-7-heptylphenanthrene-2-carboxylate
CID 139883264
(4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate
CID 54348314
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 15027248
(6-cyano-5,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-pentylbenzoate
CID 139817629
(4-fluorophenyl) 2,6-difluoro-4-pentylbenzoate
CID 54542932
(4-cyanophenyl) 2,6-difluoro-4-(propoxymethyl)benzoate
CID 139799256
(4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate
CID 145124635
(4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate
CID 21344294
(4-cyano-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate
CID 18993858

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate?
The IUPAC name of (4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate (CID 20683350) is (4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate is CCCc1cc(F)c(C(=O)Oc2ccc(C#N)c(F)c2)c(F)c1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate?
The InChIKey is OVRBLJVJPRAURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO2/c1-2-3-10-6-14(19)16(15(20)7-10)17(22)23-12-5-4-11(9-21)13(18)8-12/h4-8H,2-3H2,1H3.
What are the key properties of (4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate?
(4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate has a molecular weight of 319.28 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate is sourced from PubChem (CID 20683350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).