(4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate

C18H12F3NO2 — CID 145124635

IUPAC(4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate
SMILESN#Cc1ccc(OC(=O)c2ccc(CCC=C(F)F)cc2)cc1F
InChIInChI=1S/C18H12F3NO2/c19-16-10-15(9-8-14(16)11-22)24-18(23)13-6-4-12(5-7-13)2-1-3-17(20)21/h3-10H,1-2H2
InChIKeyJATUFJWHHOUQLX-UHFFFAOYSA-N
MW331.29 g/mol
LogP4.63
Rot. Bonds5

About (4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate

(4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate (PubChem CID 145124635) has the molecular formula C18H12F3NO2 and a molecular weight of 331.29 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate
PubChem CID145124635
Molecular FormulaC18H12F3NO2
Molecular Weight331.29 g/mol
Exact Mass331.08
IUPAC Name(4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate
SMILESN#Cc1ccc(OC(=O)c2ccc(CCC=C(F)F)cc2)cc1F
InChIInChI=1S/C18H12F3NO2/c19-16-10-15(9-8-14(16)11-22)24-18(23)13-6-4-12(5-7-13)2-1-3-17(20)21/h3-10H,1-2H2
InChIKeyJATUFJWHHOUQLX-UHFFFAOYSA-N
XLogP4.63
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 54.63
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-(trifluoromethoxymethyl)benzoate
CID 139813233
(4-cyano-3-fluorophenyl) 4-(5-pent-3-enylpyrimidin-2-yl)benzoate
CID 54481168
(4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate
CID 123648083
[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-(4,4-difluorobut-3-enyl)benzoate
CID 145124649
(4-cyano-3,5-difluorophenyl) 4-[(Z)-pent-3-enyl]benzoate
CID 59069860
(4-cyano-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate
CID 18993858
4-[4-(4,4-difluorobut-3-enyl)-2-fluorophenyl]-2-fluorobenzonitrile
CID 21138578
(4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate
CID 20683350
(4-cyano-3-fluorophenyl) 4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate
CID 58698801
4-[5-(4,4-difluorobut-3-enyl)pyrimidin-2-yl]-2-fluorobenzonitrile
CID 162548324
(4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate
CID 20625434
(3-chloro-4-cyanophenyl) 4-prop-2-enylbenzoate
CID 70599863

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate?
The IUPAC name of (4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate (CID 145124635) is (4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate is N#Cc1ccc(OC(=O)c2ccc(CCC=C(F)F)cc2)cc1F.
What is the InChIKey of (4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate?
The InChIKey is JATUFJWHHOUQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO2/c19-16-10-15(9-8-14(16)11-22)24-18(23)13-6-4-12(5-7-13)2-1-3-17(20)21/h3-10H,1-2H2.
What are the key properties of (4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate?
(4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate has a molecular weight of 331.29 g/mol, XLogP of 4.63, 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-(4,4-difluorobut-3-enyl)benzoate is sourced from PubChem (CID 145124635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).