4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile

C10H11BrFN3 — CID 107535774

IUPAC4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile
SMILESN#Cc1ccc(NCCCN)c(F)c1Br
InChIInChI=1S/C10H11BrFN3/c11-9-7(6-14)2-3-8(10(9)12)15-5-1-4-13/h2-3,15H,1,4-5,13H2
InChIKeyWSQPHWFFAAUSEK-UHFFFAOYSA-N
MW272.12 g/mol
LogP2.22
Rot. Bonds4

About 4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile

4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile (PubChem CID 107535774) has the molecular formula C10H11BrFN3 and a molecular weight of 272.12 g/mol. Its IUPAC name is 4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile
PubChem CID107535774
Molecular FormulaC10H11BrFN3
Molecular Weight272.12 g/mol
Exact Mass271.01
IUPAC Name4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile
SMILESN#Cc1ccc(NCCCN)c(F)c1Br
InChIInChI=1S/C10H11BrFN3/c11-9-7(6-14)2-3-8(10(9)12)15-5-1-4-13/h2-3,15H,1,4-5,13H2
InChIKeyWSQPHWFFAAUSEK-UHFFFAOYSA-N
XLogP2.22
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile
CID 106213525
2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile
CID 107534022
2-bromo-3-fluoro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile
CID 107533545
3-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 107533953
2-bromo-3-fluoro-4-[3-(1H-imidazol-2-yl)propylamino]benzonitrile
CID 107537410
3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide
CID 107533528
4-[2-(2-aminophenoxy)ethylamino]-2-bromo-3-fluorobenzonitrile
CID 107539524
2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid
CID 107532791
2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile
CID 107532980
2-bromo-3-fluoro-4-(2-piperazin-1-ylethylamino)benzonitrile
CID 107537618
2-bromo-3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile
CID 107534092
3-(3-bromo-4-cyano-2-fluoroanilino)-N-propylpropanamide
CID 107533532

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile?
The IUPAC name of 4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile (CID 107535774) is 4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile.
What is the SMILES notation for 4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile?
The canonical SMILES for 4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile is N#Cc1ccc(NCCCN)c(F)c1Br.
What is the InChIKey of 4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile?
The InChIKey is WSQPHWFFAAUSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFN3/c11-9-7(6-14)2-3-8(10(9)12)15-5-1-4-13/h2-3,15H,1,4-5,13H2.
What are the key properties of 4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile?
4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile has a molecular weight of 272.12 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile is sourced from PubChem (CID 107535774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).