4-(aminomethyl)-3-bromo-5-fluorobenzonitrile

C8H6BrFN2 — CID 171014445

IUPAC4-(aminomethyl)-3-bromo-5-fluorobenzonitrile
SMILESN#Cc1cc(F)c(CN)c(Br)c1
InChIInChI=1S/C8H6BrFN2/c9-7-1-5(3-11)2-8(10)6(7)4-12/h1-2H,4,12H2
InChIKeyQSCBZBOCAXZQBB-UHFFFAOYSA-N
MW229.05 g/mol
LogP1.92
Rot. Bonds1

About 4-(aminomethyl)-3-bromo-5-fluorobenzonitrile

4-(aminomethyl)-3-bromo-5-fluorobenzonitrile (PubChem CID 171014445) has the molecular formula C8H6BrFN2 and a molecular weight of 229.05 g/mol. Its IUPAC name is 4-(aminomethyl)-3-bromo-5-fluorobenzonitrile.

Molecular Properties

Compound Name4-(aminomethyl)-3-bromo-5-fluorobenzonitrile
PubChem CID171014445
Molecular FormulaC8H6BrFN2
Molecular Weight229.05 g/mol
Exact Mass227.97
IUPAC Name4-(aminomethyl)-3-bromo-5-fluorobenzonitrile
SMILESN#Cc1cc(F)c(CN)c(Br)c1
InChIInChI=1S/C8H6BrFN2/c9-7-1-5(3-11)2-8(10)6(7)4-12/h1-2H,4,12H2
InChIKeyQSCBZBOCAXZQBB-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-amino-3-bromo-5-fluorobenzonitrile
CID 28820660
4-(aminomethyl)-3-bromo-5-methoxybenzonitrile
CID 171014130
4-(cyanomethyl)-3,5-difluorobenzonitrile
CID 118821709
2-(aminomethyl)-6-bromo-3-fluorobenzonitrile
CID 171013972
3-amino-5-bromo-4-(trifluoromethyl)benzonitrile
CID 130849030
4-[(2,6-dibromo-4-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107037762
4-(aminomethyl)-3-bromobenzonitrile
CID 82673286
3,5-difluoro-4-(methoxymethyl)benzonitrile
CID 117279334
(4-bromo-2,6-difluorophenyl)methanamine;hydrochloride
CID 73012230
4-amino-3-fluorobenzonitrile;methane
CID 174516091
4-(2-aminoethylamino)-3,5-difluorobenzonitrile
CID 81294761
4-[(4-bromo-3-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107037499

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-bromo-5-fluorobenzonitrile?
The IUPAC name of 4-(aminomethyl)-3-bromo-5-fluorobenzonitrile (CID 171014445) is 4-(aminomethyl)-3-bromo-5-fluorobenzonitrile.
What is the SMILES notation for 4-(aminomethyl)-3-bromo-5-fluorobenzonitrile?
The canonical SMILES for 4-(aminomethyl)-3-bromo-5-fluorobenzonitrile is N#Cc1cc(F)c(CN)c(Br)c1.
What is the InChIKey of 4-(aminomethyl)-3-bromo-5-fluorobenzonitrile?
The InChIKey is QSCBZBOCAXZQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFN2/c9-7-1-5(3-11)2-8(10)6(7)4-12/h1-2H,4,12H2.
What are the key properties of 4-(aminomethyl)-3-bromo-5-fluorobenzonitrile?
4-(aminomethyl)-3-bromo-5-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)-3-bromo-5-fluorobenzonitrile is sourced from PubChem (CID 171014445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).