4-[4-(4,4-difluorobut-3-enyl)-2-fluorophenyl]-2-fluorobenzonitrile

C17H11F4N — CID 21138578

IUPAC4-[4-(4,4-difluorobut-3-enyl)-2-fluorophenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2ccc(CCC=C(F)F)cc2F)cc1F
InChIInChI=1S/C17H11F4N/c18-15-9-12(5-6-13(15)10-22)14-7-4-11(8-16(14)19)2-1-3-17(20)21/h3-9H,1-2H2
InChIKeyXJGCOOLPTFKOHY-UHFFFAOYSA-N
MW305.27 g/mol
LogP5.22
Rot. Bonds4

About 4-[4-(4,4-difluorobut-3-enyl)-2-fluorophenyl]-2-fluorobenzonitrile

4-[4-(4,4-difluorobut-3-enyl)-2-fluorophenyl]-2-fluorobenzonitrile (PubChem CID 21138578) has the molecular formula C17H11F4N and a molecular weight of 305.27 g/mol. Its IUPAC name is 4-[4-(4,4-difluorobut-3-enyl)-2-fluorophenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-(4,4-difluorobut-3-enyl)-2-fluorophenyl]-2-fluorobenzonitrile
PubChem CID21138578
Molecular FormulaC17H11F4N
Molecular Weight305.27 g/mol
Exact Mass305.08
IUPAC Name4-[4-(4,4-difluorobut-3-enyl)-2-fluorophenyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2ccc(CCC=C(F)F)cc2F)cc1F
InChIInChI=1S/C17H11F4N/c18-15-9-12(5-6-13(15)10-22)14-7-4-11(8-16(14)19)2-1-3-17(20)21/h3-9H,1-2H2
InChIKeyXJGCOOLPTFKOHY-UHFFFAOYSA-N
XLogP5.22
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.27
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[5-(4,4-difluorobut-3-enyl)pyrimidin-2-yl]-2-fluorobenzonitrile
CID 162548324
4-(4-butyl-2-fluorophenyl)-2-fluorobenzonitrile
CID 58840233
(4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate
CID 145124635
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile
CID 90209321
2-fluoro-4-[4-[(Z)-4-fluorobut-3-enyl]phenyl]benzonitrile
CID 59077359
3-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2,6-difluorophenyl]prop-2-ynenitrile
CID 21138538
4-[[4-[4-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile
CID 59328863
2-fluoro-4-[2-fluoro-4-[2-fluoro-4-[[3-fluoro-4-[3-fluoro-4-(3-fluoro-4-isocyanophenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzonitrile;methanediamine
CID 162264311
4-[2-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]ethynyl]benzonitrile
CID 171752218
2-fluoro-4-(1-fluoro-6-propylnaphthalen-2-yl)benzonitrile
CID 58839975
4-[4-[7-[4-(4-cyano-3-fluorophenyl)phenyl]heptyl]phenyl]-2-fluorobenzonitrile
CID 168820275
2-fluoro-4-(4-propylphenyl)benzonitrile
CID 15085130

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,4-difluorobut-3-enyl)-2-fluorophenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-(4,4-difluorobut-3-enyl)-2-fluorophenyl]-2-fluorobenzonitrile (CID 21138578) is 4-[4-(4,4-difluorobut-3-enyl)-2-fluorophenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-(4,4-difluorobut-3-enyl)-2-fluorophenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-(4,4-difluorobut-3-enyl)-2-fluorophenyl]-2-fluorobenzonitrile is N#Cc1ccc(-c2ccc(CCC=C(F)F)cc2F)cc1F.
What is the InChIKey of 4-[4-(4,4-difluorobut-3-enyl)-2-fluorophenyl]-2-fluorobenzonitrile?
The InChIKey is XJGCOOLPTFKOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N/c18-15-9-12(5-6-13(15)10-22)14-7-4-11(8-16(14)19)2-1-3-17(20)21/h3-9H,1-2H2.
What are the key properties of 4-[4-(4,4-difluorobut-3-enyl)-2-fluorophenyl]-2-fluorobenzonitrile?
4-[4-(4,4-difluorobut-3-enyl)-2-fluorophenyl]-2-fluorobenzonitrile has a molecular weight of 305.27 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,4-difluorobut-3-enyl)-2-fluorophenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 21138578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).