4-(4-bromobut-1-enyl)-5-chloro-2-fluoroaniline

C10H10BrClFN — CID 170497500

IUPAC4-(4-bromobut-1-enyl)-5-chloro-2-fluoroaniline
SMILESNc1cc(Cl)c(C=CCCBr)cc1F
InChIInChI=1S/C10H10BrClFN/c11-4-2-1-3-7-5-9(13)10(14)6-8(7)12/h1,3,5-6H,2,4,14H2
InChIKeyIFJQRPJHIFZVOM-UHFFFAOYSA-N
MW278.55 g/mol
LogP3.86
Rot. Bonds3

About 4-(4-bromobut-1-enyl)-5-chloro-2-fluoroaniline

4-(4-bromobut-1-enyl)-5-chloro-2-fluoroaniline (PubChem CID 170497500) has the molecular formula C10H10BrClFN and a molecular weight of 278.55 g/mol. Its IUPAC name is 4-(4-bromobut-1-enyl)-5-chloro-2-fluoroaniline.

Molecular Properties

Compound Name4-(4-bromobut-1-enyl)-5-chloro-2-fluoroaniline
PubChem CID170497500
Molecular FormulaC10H10BrClFN
Molecular Weight278.55 g/mol
Exact Mass276.97
IUPAC Name4-(4-bromobut-1-enyl)-5-chloro-2-fluoroaniline
SMILESNc1cc(Cl)c(C=CCCBr)cc1F
InChIInChI=1S/C10H10BrClFN/c11-4-2-1-3-7-5-9(13)10(14)6-8(7)12/h1,3,5-6H,2,4,14H2
InChIKeyIFJQRPJHIFZVOM-UHFFFAOYSA-N
XLogP3.86
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.55
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromobut-1-enyl)-5-fluorobenzene-1,2-diamine
CID 170497391
4-(4-bromobut-1-enyl)-2-chloro-1-fluorobenzene
CID 170497026
2-(4-bromobut-1-enyl)-5-fluoroaniline
CID 170497144
1-(4-bromobut-1-enyl)-3-chloro-2,4-difluorobenzene
CID 170497258
2-(4-bromobut-1-enyl)-4-chloro-6-fluorophenol
CID 170497380
4-bromo-1-(4-bromobut-1-enyl)-2-chlorobenzene
CID 170498473
4-(4-bromobut-1-enyl)-2,5-difluorobenzaldehyde
CID 170497757
2-(4-bromobut-1-enyl)-1,4-difluorobenzene
CID 79603526
1-[(E)-4-bromobut-1-enyl]-4-chloro-2-fluoro-3-methylbenzene
CID 130593466
4-(5-amino-2,4-difluorophenyl)but-3-ene-1-thiol
CID 170478364
1-[(E)-4-bromobut-1-enyl]-3,5-difluorobenzene
CID 82086369
4-(4-bromobut-1-enyl)-2,6-difluorophenol
CID 170497385

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobut-1-enyl)-5-chloro-2-fluoroaniline?
The IUPAC name of 4-(4-bromobut-1-enyl)-5-chloro-2-fluoroaniline (CID 170497500) is 4-(4-bromobut-1-enyl)-5-chloro-2-fluoroaniline.
What is the SMILES notation for 4-(4-bromobut-1-enyl)-5-chloro-2-fluoroaniline?
The canonical SMILES for 4-(4-bromobut-1-enyl)-5-chloro-2-fluoroaniline is Nc1cc(Cl)c(C=CCCBr)cc1F.
What is the InChIKey of 4-(4-bromobut-1-enyl)-5-chloro-2-fluoroaniline?
The InChIKey is IFJQRPJHIFZVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClFN/c11-4-2-1-3-7-5-9(13)10(14)6-8(7)12/h1,3,5-6H,2,4,14H2.
What are the key properties of 4-(4-bromobut-1-enyl)-5-chloro-2-fluoroaniline?
4-(4-bromobut-1-enyl)-5-chloro-2-fluoroaniline has a molecular weight of 278.55 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobut-1-enyl)-5-chloro-2-fluoroaniline is sourced from PubChem (CID 170497500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).