4-(aminomethyl)-5-bromo-2-fluorobenzonitrile

C8H6BrFN2 — CID 171014396

IUPAC4-(aminomethyl)-5-bromo-2-fluorobenzonitrile
SMILESN#Cc1cc(Br)c(CN)cc1F
InChIInChI=1S/C8H6BrFN2/c9-7-1-6(4-12)8(10)2-5(7)3-11/h1-2H,3,11H2
InChIKeyKINFRVPGSKKSAH-UHFFFAOYSA-N
MW229.05 g/mol
LogP1.92
Rot. Bonds1

About 4-(aminomethyl)-5-bromo-2-fluorobenzonitrile

4-(aminomethyl)-5-bromo-2-fluorobenzonitrile (PubChem CID 171014396) has the molecular formula C8H6BrFN2 and a molecular weight of 229.05 g/mol. Its IUPAC name is 4-(aminomethyl)-5-bromo-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-(aminomethyl)-5-bromo-2-fluorobenzonitrile
PubChem CID171014396
Molecular FormulaC8H6BrFN2
Molecular Weight229.05 g/mol
Exact Mass227.97
IUPAC Name4-(aminomethyl)-5-bromo-2-fluorobenzonitrile
SMILESN#Cc1cc(Br)c(CN)cc1F
InChIInChI=1S/C8H6BrFN2/c9-7-1-6(4-12)8(10)2-5(7)3-11/h1-2H,3,11H2
InChIKeyKINFRVPGSKKSAH-UHFFFAOYSA-N
XLogP1.92
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.05
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,5-dibromo-2-fluorobenzonitrile
CID 118846547
methyl 2-(2-bromo-4-cyano-5-fluorophenyl)acetate
CID 131256038
4-(aminomethyl)-5-bromo-2-nitrobenzonitrile
CID 171014883
5-bromo-2-fluoro-4-hydroxybenzonitrile
CID 90427411
5-amino-4-bromo-2-fluorobenzonitrile
CID 53415061
5-(aminomethyl)-4-bromo-2-methoxybenzonitrile
CID 171014235
4-bromo-6-fluorobenzene-1,3-dicarbonitrile;methane
CID 159531778
methyl 2-[5-(aminomethyl)-4-bromo-2-cyanophenyl]acetate
CID 134658085
4-bromo-2-fluoro-5-methylbenzonitrile
CID 34175419
5-bromo-2-fluoro-4-(fluoromethoxy)benzonitrile
CID 177183901
5-(aminomethyl)-4-bromo-2-fluorophenol
CID 118991902
(2-bromo-4-fluoro-5-iodophenyl)methanamine
CID 171018227

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-5-bromo-2-fluorobenzonitrile?
The IUPAC name of 4-(aminomethyl)-5-bromo-2-fluorobenzonitrile (CID 171014396) is 4-(aminomethyl)-5-bromo-2-fluorobenzonitrile.
What is the SMILES notation for 4-(aminomethyl)-5-bromo-2-fluorobenzonitrile?
The canonical SMILES for 4-(aminomethyl)-5-bromo-2-fluorobenzonitrile is N#Cc1cc(Br)c(CN)cc1F.
What is the InChIKey of 4-(aminomethyl)-5-bromo-2-fluorobenzonitrile?
The InChIKey is KINFRVPGSKKSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFN2/c9-7-1-6(4-12)8(10)2-5(7)3-11/h1-2H,3,11H2.
What are the key properties of 4-(aminomethyl)-5-bromo-2-fluorobenzonitrile?
4-(aminomethyl)-5-bromo-2-fluorobenzonitrile has a molecular weight of 229.05 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-5-bromo-2-fluorobenzonitrile is sourced from PubChem (CID 171014396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).