4-[(E)-2-bromoethenyl]-3-fluorobenzonitrile

C9H5BrFN — CID 165471193

IUPAC4-[(E)-2-bromoethenyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(/C=C/Br)c(F)c1
InChIInChI=1S/C9H5BrFN/c10-4-3-8-2-1-7(6-12)5-9(8)11/h1-5H/b4-3+
InChIKeyNEMCSCGHMDOQRW-ONEGZZNKSA-N
MW226.05 g/mol
LogP3.06
Rot. Bonds1

About 4-[(E)-2-bromoethenyl]-3-fluorobenzonitrile

4-[(E)-2-bromoethenyl]-3-fluorobenzonitrile (PubChem CID 165471193) has the molecular formula C9H5BrFN and a molecular weight of 226.05 g/mol. Its IUPAC name is 4-[(E)-2-bromoethenyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(E)-2-bromoethenyl]-3-fluorobenzonitrile
PubChem CID165471193
Molecular FormulaC9H5BrFN
Molecular Weight226.05 g/mol
Exact Mass224.96
IUPAC Name4-[(E)-2-bromoethenyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(/C=C/Br)c(F)c1
InChIInChI=1S/C9H5BrFN/c10-4-3-8-2-1-7(6-12)5-9(8)11/h1-5H/b4-3+
InChIKeyNEMCSCGHMDOQRW-ONEGZZNKSA-N
XLogP3.06
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.05
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-fluoro-4-[(1E,3E)-4-hydroxybuta-1,3-dienyl]benzonitrile
CID 21336692
(E)-2-(4-cyano-2-fluorophenyl)-N-[(E)-2-(4-cyano-2-fluorophenyl)ethenyl]sulfonylethenesulfonamide
CID 11524889
1-[(E)-2-bromoethenyl]-2,4-difluorobenzene
CID 165468200
3-fluoro-4-iodobenzonitrile
CID 24721521
S-[4-(4-cyano-2-fluorophenyl)but-3-enyl] ethanethioate
CID 170480115
[(E)-(4-cyano-2-fluorophenyl)methylideneamino] hypochlorite
CID 89267275
methyl 4-(4-cyano-2-fluorophenyl)but-3-enoate
CID 170500893
4-[(E)-4-[(E)-2-(4-cyano-2-fluorophenyl)ethenyl]sulfonyl-3-oxobut-1-enyl]-3-fluorobenzonitrile
CID 11502169
N-[4-(4-cyano-2-fluorophenyl)but-3-enyl]acetamide
CID 170488674
4-[(1E)-3-(3-bromo-2-hydroxyphenyl)-4-oxobuta-1,3-dienyl]-3-fluorobenzonitrile
CID 176520503
4-amino-3-fluorobenzonitrile;methane
CID 174516091
4-(2-bromoethyl)-3-fluorobenzonitrile
CID 142784227

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-bromoethenyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(E)-2-bromoethenyl]-3-fluorobenzonitrile (CID 165471193) is 4-[(E)-2-bromoethenyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(E)-2-bromoethenyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(E)-2-bromoethenyl]-3-fluorobenzonitrile is N#Cc1ccc(/C=C/Br)c(F)c1.
What is the InChIKey of 4-[(E)-2-bromoethenyl]-3-fluorobenzonitrile?
The InChIKey is NEMCSCGHMDOQRW-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H5BrFN/c10-4-3-8-2-1-7(6-12)5-9(8)11/h1-5H/b4-3+.
What are the key properties of 4-[(E)-2-bromoethenyl]-3-fluorobenzonitrile?
4-[(E)-2-bromoethenyl]-3-fluorobenzonitrile has a molecular weight of 226.05 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-bromoethenyl]-3-fluorobenzonitrile is sourced from PubChem (CID 165471193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).