2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile

C11H10BrFN2 — CID 107534022

IUPAC2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile
SMILESC=CCCNc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C11H10BrFN2/c1-2-3-6-15-9-5-4-8(7-14)10(12)11(9)13/h2,4-5,15H,1,3,6H2
InChIKeyDCIVZMRZTGSQQE-UHFFFAOYSA-N
MW269.12 g/mol
LogP3.45
Rot. Bonds4

About 2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile

2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile (PubChem CID 107534022) has the molecular formula C11H10BrFN2 and a molecular weight of 269.12 g/mol. Its IUPAC name is 2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile
PubChem CID107534022
Molecular FormulaC11H10BrFN2
Molecular Weight269.12 g/mol
Exact Mass268.00
IUPAC Name2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile
SMILESC=CCCNc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C11H10BrFN2/c1-2-3-6-15-9-5-4-8(7-14)10(12)11(9)13/h2,4-5,15H,1,3,6H2
InChIKeyDCIVZMRZTGSQQE-UHFFFAOYSA-N
XLogP3.45
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.12
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile
CID 107535774
2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile
CID 106213525
3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide
CID 107533528
4-[2-(2-aminophenoxy)ethylamino]-2-bromo-3-fluorobenzonitrile
CID 107539524
2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile
CID 107532980
2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid
CID 107532791
3-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 107533953
2-bromo-3-fluoro-4-(2-piperazin-1-ylethylamino)benzonitrile
CID 107537618
2-(3-bromo-4-cyano-2-fluoroanilino)pent-4-enoic acid
CID 107532923
2-bromo-3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile
CID 107534092
2-bromo-3-fluoro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile
CID 107533545
3-(3-bromo-4-cyano-2-fluoroanilino)-N-propylpropanamide
CID 107533532

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile (CID 107534022) is 2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile is C=CCCNc1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile?
The InChIKey is DCIVZMRZTGSQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2/c1-2-3-6-15-9-5-4-8(7-14)10(12)11(9)13/h2,4-5,15H,1,3,6H2.
What are the key properties of 2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile?
2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile has a molecular weight of 269.12 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile is sourced from PubChem (CID 107534022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).