4-(4-chlorobut-1-enyl)-2,5-difluorobenzonitrile

C11H8ClF2N — CID 170499521

IUPAC4-(4-chlorobut-1-enyl)-2,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(C=CCCCl)cc1F
InChIInChI=1S/C11H8ClF2N/c12-4-2-1-3-8-5-11(14)9(7-15)6-10(8)13/h1,3,5-6H,2,4H2
InChIKeyPBCQNDJOMYPJHB-UHFFFAOYSA-N
MW227.64 g/mol
LogP3.48
Rot. Bonds3

About 4-(4-chlorobut-1-enyl)-2,5-difluorobenzonitrile

4-(4-chlorobut-1-enyl)-2,5-difluorobenzonitrile (PubChem CID 170499521) has the molecular formula C11H8ClF2N and a molecular weight of 227.64 g/mol. Its IUPAC name is 4-(4-chlorobut-1-enyl)-2,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(4-chlorobut-1-enyl)-2,5-difluorobenzonitrile
PubChem CID170499521
Molecular FormulaC11H8ClF2N
Molecular Weight227.64 g/mol
Exact Mass227.03
IUPAC Name4-(4-chlorobut-1-enyl)-2,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(C=CCCCl)cc1F
InChIInChI=1S/C11H8ClF2N/c12-4-2-1-3-8-5-11(14)9(7-15)6-10(8)13/h1,3,5-6H,2,4H2
InChIKeyPBCQNDJOMYPJHB-UHFFFAOYSA-N
XLogP3.48
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.64
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-cyano-2,5-difluorophenyl)but-3-enamide
CID 170798299
1-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
CID 170499767
3-(4-chlorobut-1-enyl)-4-fluoroaniline
CID 170498824
2-amino-5-(4-chlorobut-1-enyl)-4-fluorobenzoic acid
CID 170499764
[3-(4-chlorobut-1-enyl)-4-fluorophenyl]methanol
CID 170499033
4-(2,4,5-trifluorophenyl)but-3-enenitrile
CID 170799476
4-(bromomethyl)-3-(4-chlorobut-1-enyl)benzonitrile
CID 170500235
4-chloro-2-(4-sulfanylbut-1-enyl)benzonitrile
CID 170478332
4-(2,4,5-trifluorophenyl)but-3-en-1-amine
CID 170486760
1-(4-chlorobut-1-enyl)-3,5-difluoro-2-methoxybenzene
CID 170499449
1-(4-chlorobut-1-enyl)-4-fluoronaphthalene
CID 170499825
4-(2,4,5-trifluorophenyl)but-3-ene-1-thiol
CID 170478114

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobut-1-enyl)-2,5-difluorobenzonitrile?
The IUPAC name of 4-(4-chlorobut-1-enyl)-2,5-difluorobenzonitrile (CID 170499521) is 4-(4-chlorobut-1-enyl)-2,5-difluorobenzonitrile.
What is the SMILES notation for 4-(4-chlorobut-1-enyl)-2,5-difluorobenzonitrile?
The canonical SMILES for 4-(4-chlorobut-1-enyl)-2,5-difluorobenzonitrile is N#Cc1cc(F)c(C=CCCCl)cc1F.
What is the InChIKey of 4-(4-chlorobut-1-enyl)-2,5-difluorobenzonitrile?
The InChIKey is PBCQNDJOMYPJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF2N/c12-4-2-1-3-8-5-11(14)9(7-15)6-10(8)13/h1,3,5-6H,2,4H2.
What are the key properties of 4-(4-chlorobut-1-enyl)-2,5-difluorobenzonitrile?
4-(4-chlorobut-1-enyl)-2,5-difluorobenzonitrile has a molecular weight of 227.64 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobut-1-enyl)-2,5-difluorobenzonitrile is sourced from PubChem (CID 170499521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).