4-(2-bromoethyl)-3-fluorobenzonitrile

C9H7BrFN — CID 142784227

IUPAC4-(2-bromoethyl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(CCBr)c(F)c1
InChIInChI=1S/C9H7BrFN/c10-4-3-8-2-1-7(6-12)5-9(8)11/h1-2,5H,3-4H2
InChIKeyNUCIYAYJNINQOV-UHFFFAOYSA-N
MW228.06 g/mol
LogP2.63
Rot. Bonds2

About 4-(2-bromoethyl)-3-fluorobenzonitrile

4-(2-bromoethyl)-3-fluorobenzonitrile (PubChem CID 142784227) has the molecular formula C9H7BrFN and a molecular weight of 228.06 g/mol. Its IUPAC name is 4-(2-bromoethyl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(2-bromoethyl)-3-fluorobenzonitrile
PubChem CID142784227
Molecular FormulaC9H7BrFN
Molecular Weight228.06 g/mol
Exact Mass226.97
IUPAC Name4-(2-bromoethyl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(CCBr)c(F)c1
InChIInChI=1S/C9H7BrFN/c10-4-3-8-2-1-7(6-12)5-9(8)11/h1-2,5H,3-4H2
InChIKeyNUCIYAYJNINQOV-UHFFFAOYSA-N
XLogP2.63
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.06
LogP ≤ 52.63
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-(2-bromoethyl)-3-iodobenzonitrile
CID 174450603
3-fluoro-4-(phosphorosomethyl)benzonitrile
CID 21336694
3-fluoro-4-(isocyanomethyl)benzonitrile
CID 169008630
4-[2-[4-[2-(3-fluoro-4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 22112379
4-[2-(2,4-difluorophenyl)ethylamino]-3-fluorobenzonitrile
CID 133302391
3-(2-bromoethyl)-4-methoxybenzonitrile
CID 174578296
4-(difluoromethoxymethyl)-3-fluorobenzonitrile
CID 163276095
4-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 79800036
3-fluoro-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzonitrile
CID 103705904
4-(bromomethyl)-3-hydroxybenzonitrile
CID 91883682
4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile
CID 62140338
3-fluoro-4-(propan-2-yloxymethyl)benzonitrile
CID 24696475

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-3-fluorobenzonitrile?
The IUPAC name of 4-(2-bromoethyl)-3-fluorobenzonitrile (CID 142784227) is 4-(2-bromoethyl)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(2-bromoethyl)-3-fluorobenzonitrile?
The canonical SMILES for 4-(2-bromoethyl)-3-fluorobenzonitrile is N#Cc1ccc(CCBr)c(F)c1.
What is the InChIKey of 4-(2-bromoethyl)-3-fluorobenzonitrile?
The InChIKey is NUCIYAYJNINQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFN/c10-4-3-8-2-1-7(6-12)5-9(8)11/h1-2,5H,3-4H2.
What are the key properties of 4-(2-bromoethyl)-3-fluorobenzonitrile?
4-(2-bromoethyl)-3-fluorobenzonitrile has a molecular weight of 228.06 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-3-fluorobenzonitrile is sourced from PubChem (CID 142784227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).