3-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2,6-difluorophenyl]prop-2-ynenitrile

C19H11F4N — CID 21138538

IUPAC3-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2,6-difluorophenyl]prop-2-ynenitrile
SMILESN#CC#Cc1c(F)cc(-c2ccc(CCC=C(F)F)cc2)cc1F
InChIInChI=1S/C19H11F4N/c20-17-11-15(12-18(21)16(17)4-2-10-24)14-8-6-13(7-9-14)3-1-5-19(22)23/h5-9,11-12H,1,3H2
InChIKeyTWCOWHIRZGGEJG-UHFFFAOYSA-N
MW329.30 g/mol
LogP5.22
Rot. Bonds4

About 3-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2,6-difluorophenyl]prop-2-ynenitrile

3-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2,6-difluorophenyl]prop-2-ynenitrile (PubChem CID 21138538) has the molecular formula C19H11F4N and a molecular weight of 329.30 g/mol. Its IUPAC name is 3-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2,6-difluorophenyl]prop-2-ynenitrile.

Molecular Properties

Compound Name3-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2,6-difluorophenyl]prop-2-ynenitrile
PubChem CID21138538
Molecular FormulaC19H11F4N
Molecular Weight329.30 g/mol
Exact Mass329.08
IUPAC Name3-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2,6-difluorophenyl]prop-2-ynenitrile
SMILESN#CC#Cc1c(F)cc(-c2ccc(CCC=C(F)F)cc2)cc1F
InChIInChI=1S/C19H11F4N/c20-17-11-15(12-18(21)16(17)4-2-10-24)14-8-6-13(7-9-14)3-1-5-19(22)23/h5-9,11-12H,1,3H2
InChIKeyTWCOWHIRZGGEJG-UHFFFAOYSA-N
XLogP5.22
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.30
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[2,6-difluoro-4-(4-pent-3-enylphenyl)phenyl]prop-2-ynenitrile
CID 91132965
4-[4-(4,4-difluorobut-3-enyl)-2-fluorophenyl]-2-fluorobenzonitrile
CID 21138578
4-[5-(4,4-difluorobut-3-enyl)pyrimidin-2-yl]-2-fluorobenzonitrile
CID 162548324
4-[4-[9-[4-(4-cyano-3,5-difluorophenyl)phenyl]nonyl]phenyl]-2,6-difluorobenzonitrile
CID 134602760
1-(4,4-difluorobut-3-enyl)-4-(4-nonylphenyl)benzene
CID 19842723
3-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]prop-2-ynenitrile
CID 163511133
2-fluoro-4-[4-[(Z)-4-fluorobut-3-enyl]phenyl]benzonitrile
CID 59077359
(4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate
CID 145124635
3-(4-bromo-2,6-difluorophenyl)prop-2-ynenitrile
CID 116791108
5-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 163687690
5-(4-butylphenyl)-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247475
4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene
CID 139799047

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2,6-difluorophenyl]prop-2-ynenitrile?
The IUPAC name of 3-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2,6-difluorophenyl]prop-2-ynenitrile (CID 21138538) is 3-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2,6-difluorophenyl]prop-2-ynenitrile.
What is the SMILES notation for 3-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2,6-difluorophenyl]prop-2-ynenitrile?
The canonical SMILES for 3-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2,6-difluorophenyl]prop-2-ynenitrile is N#CC#Cc1c(F)cc(-c2ccc(CCC=C(F)F)cc2)cc1F.
What is the InChIKey of 3-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2,6-difluorophenyl]prop-2-ynenitrile?
The InChIKey is TWCOWHIRZGGEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F4N/c20-17-11-15(12-18(21)16(17)4-2-10-24)14-8-6-13(7-9-14)3-1-5-19(22)23/h5-9,11-12H,1,3H2.
What are the key properties of 3-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2,6-difluorophenyl]prop-2-ynenitrile?
3-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2,6-difluorophenyl]prop-2-ynenitrile has a molecular weight of 329.30 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 3-[4-[4-(4,4-difluorobut-3-enyl)phenyl]-2,6-difluorophenyl]prop-2-ynenitrile is sourced from PubChem (CID 21138538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).