3-(4-bromobut-1-enyl)-5-fluorobenzene-1,2-diamine

C10H12BrFN2 — CID 170497391

IUPAC3-(4-bromobut-1-enyl)-5-fluorobenzene-1,2-diamine
SMILESNc1cc(F)cc(C=CCCBr)c1N
InChIInChI=1S/C10H12BrFN2/c11-4-2-1-3-7-5-8(12)6-9(13)10(7)14/h1,3,5-6H,2,4,13-14H2
InChIKeyRQKALQRYESZSFD-UHFFFAOYSA-N
MW259.12 g/mol
LogP2.79
Rot. Bonds3

About 3-(4-bromobut-1-enyl)-5-fluorobenzene-1,2-diamine

3-(4-bromobut-1-enyl)-5-fluorobenzene-1,2-diamine (PubChem CID 170497391) has the molecular formula C10H12BrFN2 and a molecular weight of 259.12 g/mol. Its IUPAC name is 3-(4-bromobut-1-enyl)-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name3-(4-bromobut-1-enyl)-5-fluorobenzene-1,2-diamine
PubChem CID170497391
Molecular FormulaC10H12BrFN2
Molecular Weight259.12 g/mol
Exact Mass258.02
IUPAC Name3-(4-bromobut-1-enyl)-5-fluorobenzene-1,2-diamine
SMILESNc1cc(F)cc(C=CCCBr)c1N
InChIInChI=1S/C10H12BrFN2/c11-4-2-1-3-7-5-8(12)6-9(13)10(7)14/h1,3,5-6H,2,4,13-14H2
InChIKeyRQKALQRYESZSFD-UHFFFAOYSA-N
XLogP2.79
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromobut-1-enyl)-5-fluoroaniline
CID 170497144
2-(4-bromobut-1-enyl)-1,4-difluorobenzene
CID 79603526
4-(4-bromobut-1-enyl)-5-chloro-2-fluoroaniline
CID 170497500
1-[(E)-4-bromobut-1-enyl]-3,5-difluorobenzene
CID 82086369
4-(2-amino-3,5-difluorophenyl)but-3-en-1-ol
CID 170476606
4-(4-bromobut-1-enyl)-2,5-difluorobenzaldehyde
CID 170497757
3-(2-amino-3,5-difluorophenyl)prop-2-ene-1-thiol
CID 169455202
3-(2-amino-3,5-difluorophenyl)prop-2-en-1-ol
CID 169453366
[3-(4-bromobut-1-enyl)-5-fluorophenyl]methanol
CID 170497350
2-(4-bromobut-1-enyl)-4-methyl-6-nitroaniline
CID 170498041
N-[4-(3-amino-5-fluoro-2-methylphenyl)but-3-enyl]acetamide
CID 170488686
2-(4-bromobut-1-enyl)-4-chloro-6-fluorophenol
CID 170497380

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobut-1-enyl)-5-fluorobenzene-1,2-diamine?
The IUPAC name of 3-(4-bromobut-1-enyl)-5-fluorobenzene-1,2-diamine (CID 170497391) is 3-(4-bromobut-1-enyl)-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 3-(4-bromobut-1-enyl)-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 3-(4-bromobut-1-enyl)-5-fluorobenzene-1,2-diamine is Nc1cc(F)cc(C=CCCBr)c1N.
What is the InChIKey of 3-(4-bromobut-1-enyl)-5-fluorobenzene-1,2-diamine?
The InChIKey is RQKALQRYESZSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFN2/c11-4-2-1-3-7-5-8(12)6-9(13)10(7)14/h1,3,5-6H,2,4,13-14H2.
What are the key properties of 3-(4-bromobut-1-enyl)-5-fluorobenzene-1,2-diamine?
3-(4-bromobut-1-enyl)-5-fluorobenzene-1,2-diamine has a molecular weight of 259.12 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobut-1-enyl)-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 170497391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).