4-(1-aminobutan-2-ylamino)-2-bromo-3-fluorobenzonitrile

C11H13BrFN3 — CID 107537696

IUPAC4-(1-aminobutan-2-ylamino)-2-bromo-3-fluorobenzonitrile
SMILESCCC(CN)Nc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C11H13BrFN3/c1-2-8(6-15)16-9-4-3-7(5-14)10(12)11(9)13/h3-4,8,16H,2,6,15H2,1H3
InChIKeyXKSVMXQGSOEEII-UHFFFAOYSA-N
MW286.15 g/mol
LogP2.61
Rot. Bonds4

About 4-(1-aminobutan-2-ylamino)-2-bromo-3-fluorobenzonitrile

4-(1-aminobutan-2-ylamino)-2-bromo-3-fluorobenzonitrile (PubChem CID 107537696) has the molecular formula C11H13BrFN3 and a molecular weight of 286.15 g/mol. Its IUPAC name is 4-(1-aminobutan-2-ylamino)-2-bromo-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(1-aminobutan-2-ylamino)-2-bromo-3-fluorobenzonitrile
PubChem CID107537696
Molecular FormulaC11H13BrFN3
Molecular Weight286.15 g/mol
Exact Mass285.03
IUPAC Name4-(1-aminobutan-2-ylamino)-2-bromo-3-fluorobenzonitrile
SMILESCCC(CN)Nc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C11H13BrFN3/c1-2-8(6-15)16-9-4-3-7(5-14)10(12)11(9)13/h3-4,8,16H,2,6,15H2,1H3
InChIKeyXKSVMXQGSOEEII-UHFFFAOYSA-N
XLogP2.61
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-fluoro-4-(1-phenylpropylamino)benzonitrile
CID 107533581
2-bromo-3-fluoro-4-(hexan-2-ylamino)benzonitrile
CID 107533575
2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile
CID 107532980
4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile
CID 107535774
2-bromo-4-[1-(4-chlorophenyl)ethylamino]-3-fluorobenzonitrile
CID 107533400
3-(3-bromo-4-cyano-2-fluoroanilino)-2-methylbutanoic acid
CID 107532933
2-bromo-3-fluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile
CID 107533388
2-bromo-3-fluoro-4-(2-hydroxypentylamino)benzonitrile
CID 107537406
2-bromo-4-(2,6-diethylanilino)-3-fluorobenzonitrile
CID 107533023
2-(3-bromo-4-cyano-2-fluoroanilino)pent-4-enoic acid
CID 107532923
2-bromo-4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile
CID 107533888
2-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-fluorobenzonitrile
CID 107849539

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminobutan-2-ylamino)-2-bromo-3-fluorobenzonitrile?
The IUPAC name of 4-(1-aminobutan-2-ylamino)-2-bromo-3-fluorobenzonitrile (CID 107537696) is 4-(1-aminobutan-2-ylamino)-2-bromo-3-fluorobenzonitrile.
What is the SMILES notation for 4-(1-aminobutan-2-ylamino)-2-bromo-3-fluorobenzonitrile?
The canonical SMILES for 4-(1-aminobutan-2-ylamino)-2-bromo-3-fluorobenzonitrile is CCC(CN)Nc1ccc(C#N)c(Br)c1F.
What is the InChIKey of 4-(1-aminobutan-2-ylamino)-2-bromo-3-fluorobenzonitrile?
The InChIKey is XKSVMXQGSOEEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN3/c1-2-8(6-15)16-9-4-3-7(5-14)10(12)11(9)13/h3-4,8,16H,2,6,15H2,1H3.
What are the key properties of 4-(1-aminobutan-2-ylamino)-2-bromo-3-fluorobenzonitrile?
4-(1-aminobutan-2-ylamino)-2-bromo-3-fluorobenzonitrile has a molecular weight of 286.15 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminobutan-2-ylamino)-2-bromo-3-fluorobenzonitrile is sourced from PubChem (CID 107537696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).