(4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate

C18H14F3NO2 — CID 20625434

IUPAC(4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate
SMILESCCCCc1cc(F)c(C(=O)Oc2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C18H14F3NO2/c1-2-3-4-11-7-15(20)17(16(21)8-11)18(23)24-13-6-5-12(10-22)14(19)9-13/h5-9H,2-4H2,1H3
InChIKeyFYEXFMGSXYRBRK-UHFFFAOYSA-N
MW333.31 g/mol
LogP4.54
Rot. Bonds5

About (4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate

(4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate (PubChem CID 20625434) has the molecular formula C18H14F3NO2 and a molecular weight of 333.31 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate
PubChem CID20625434
Molecular FormulaC18H14F3NO2
Molecular Weight333.31 g/mol
Exact Mass333.10
IUPAC Name(4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate
SMILESCCCCc1cc(F)c(C(=O)Oc2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C18H14F3NO2/c1-2-3-4-11-7-15(20)17(16(21)8-11)18(23)24-13-6-5-12(10-22)14(19)9-13/h5-9H,2-4H2,1H3
InChIKeyFYEXFMGSXYRBRK-UHFFFAOYSA-N
XLogP4.54
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 54.54
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) 2,6-difluoro-4-propylbenzoate
CID 20683350
(4-cyano-3-fluorophenyl) 1,3-difluoro-7-heptylphenanthrene-2-carboxylate
CID 139883264
(4-fluorophenyl) 2,6-difluoro-4-pentylbenzoate
CID 54542932
(4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate
CID 54348314
(6-cyano-5,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-pentylbenzoate
CID 139817629
(4-cyano-3-fluorophenyl) 5-(5-butyl-2-pyridinyl)pyridine-2-carboxylate
CID 90209311
(4-cyano-3-fluorophenyl) 2,6-difluoro-4-[2-(4-propylcyclohexyl)propyl]benzoate
CID 139708596
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 15027248
(4-cyano-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate
CID 18993858
(4-cyano-3-fluorophenyl) 7-ethyl-1,3-difluorophenanthrene-2-carboxylate
CID 139884234
(4-cyano-3-fluorophenyl) (5-dodecyl-2-pyridinyl) carbonate
CID 70435629
(4-cyano-3-fluorophenyl) [5-(4-pentylphenyl)pyrimidin-2-yl] carbonate
CID 70350397

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate?
The IUPAC name of (4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate (CID 20625434) is (4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate is CCCCc1cc(F)c(C(=O)Oc2ccc(C#N)c(F)c2)c(F)c1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate?
The InChIKey is FYEXFMGSXYRBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO2/c1-2-3-4-11-7-15(20)17(16(21)8-11)18(23)24-13-6-5-12(10-22)14(19)9-13/h5-9H,2-4H2,1H3.
What are the key properties of (4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate?
(4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate has a molecular weight of 333.31 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate is sourced from PubChem (CID 20625434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).