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

C10H11BrFN — CID 170497144

IUPAC2-(4-bromobut-1-enyl)-5-fluoroaniline
SMILESNc1cc(F)ccc1C=CCCBr
InChIInChI=1S/C10H11BrFN/c11-6-2-1-3-8-4-5-9(12)7-10(8)13/h1,3-5,7H,2,6,13H2
InChIKeyHRNOXVVCLZPBAC-UHFFFAOYSA-N
MW244.11 g/mol
LogP3.21
Rot. Bonds3

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

2-(4-bromobut-1-enyl)-5-fluoroaniline (PubChem CID 170497144) has the molecular formula C10H11BrFN and a molecular weight of 244.11 g/mol. Its IUPAC name is 2-(4-bromobut-1-enyl)-5-fluoroaniline.

Molecular Properties

Compound Name2-(4-bromobut-1-enyl)-5-fluoroaniline
PubChem CID170497144
Molecular FormulaC10H11BrFN
Molecular Weight244.11 g/mol
Exact Mass243.01
IUPAC Name2-(4-bromobut-1-enyl)-5-fluoroaniline
SMILESNc1cc(F)ccc1C=CCCBr
InChIInChI=1S/C10H11BrFN/c11-6-2-1-3-8-4-5-9(12)7-10(8)13/h1,3-5,7H,2,6,13H2
InChIKeyHRNOXVVCLZPBAC-UHFFFAOYSA-N
XLogP3.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.11
LogP ≤ 53.21
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
2-(4-bromobut-1-enyl)-1,4-difluorobenzene
CID 79603526
1-(4-bromobut-1-enyl)-4-fluoro-2-nitrobenzene
CID 170497851
4-(4-bromobut-1-enyl)-5-chloro-2-fluoroaniline
CID 170497500
3-(2-amino-4-fluorophenyl)prop-2-enoic acid
CID 169460317
1-[(E)-4-bromobut-1-enyl]-3,5-difluorobenzene
CID 82086369
4-(4-bromobut-1-enyl)-2,5-difluorobenzaldehyde
CID 170497757
1-(4-bromobut-1-enyl)-3,4-difluoro-2-methylbenzene
CID 170497285
1-(4-bromobut-1-enyl)-3-chloro-2,4-difluorobenzene
CID 170497258
ethyl 3-(2-amino-4-fluorophenyl)prop-2-enoate
CID 169480131
1-[(E)-4-bromobut-1-enyl]-4-chloro-2-fluoro-3-methylbenzene
CID 130593466
4-[2-(aminomethyl)-4-fluorophenyl]but-3-ene-1-thiol
CID 170478306

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobut-1-enyl)-5-fluoroaniline?
The IUPAC name of 2-(4-bromobut-1-enyl)-5-fluoroaniline (CID 170497144) is 2-(4-bromobut-1-enyl)-5-fluoroaniline.
What is the SMILES notation for 2-(4-bromobut-1-enyl)-5-fluoroaniline?
The canonical SMILES for 2-(4-bromobut-1-enyl)-5-fluoroaniline is Nc1cc(F)ccc1C=CCCBr.
What is the InChIKey of 2-(4-bromobut-1-enyl)-5-fluoroaniline?
The InChIKey is HRNOXVVCLZPBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFN/c11-6-2-1-3-8-4-5-9(12)7-10(8)13/h1,3-5,7H,2,6,13H2.
What are the key properties of 2-(4-bromobut-1-enyl)-5-fluoroaniline?
2-(4-bromobut-1-enyl)-5-fluoroaniline has a molecular weight of 244.11 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobut-1-enyl)-5-fluoroaniline is sourced from PubChem (CID 170497144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).