2-[(E)-3-aminoprop-1-enyl]-6-bromo-3,4-difluorophenol

C9H8BrF2NO — CID 117414280

IUPAC2-[(E)-3-aminoprop-1-enyl]-6-bromo-3,4-difluorophenol
SMILESNC/C=C/c1c(O)c(Br)cc(F)c1F
InChIInChI=1S/C9H8BrF2NO/c10-6-4-7(11)8(12)5(9(6)14)2-1-3-13/h1-2,4,14H,3,13H2/b2-1+
InChIKeyWIQDWSZOZIJSHA-OWOJBTEDSA-N
MW264.07 g/mol
LogP2.40
Rot. Bonds2

About 2-[(E)-3-aminoprop-1-enyl]-6-bromo-3,4-difluorophenol

2-[(E)-3-aminoprop-1-enyl]-6-bromo-3,4-difluorophenol (PubChem CID 117414280) has the molecular formula C9H8BrF2NO and a molecular weight of 264.07 g/mol. Its IUPAC name is 2-[(E)-3-aminoprop-1-enyl]-6-bromo-3,4-difluorophenol.

Molecular Properties

Compound Name2-[(E)-3-aminoprop-1-enyl]-6-bromo-3,4-difluorophenol
PubChem CID117414280
Molecular FormulaC9H8BrF2NO
Molecular Weight264.07 g/mol
Exact Mass262.98
IUPAC Name2-[(E)-3-aminoprop-1-enyl]-6-bromo-3,4-difluorophenol
SMILESNC/C=C/c1c(O)c(Br)cc(F)c1F
InChIInChI=1S/C9H8BrF2NO/c10-6-4-7(11)8(12)5(9(6)14)2-1-3-13/h1-2,4,14H,3,13H2/b2-1+
InChIKeyWIQDWSZOZIJSHA-OWOJBTEDSA-N
XLogP2.40
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.07
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[(E)-3-aminoprop-1-enyl]-6-bromo-3,4-difluorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(E)-3-aminoprop-1-enyl]-4-bromo-6-fluoro-2-methoxyphenol
CID 117441578
(E)-3-(3-bromo-4,5-difluorophenyl)prop-2-en-1-amine
CID 117372631
2-(3-aminoprop-1-enyl)-4,6-dibromophenol
CID 169464646
2-(3-aminopropyl)-6-bromo-3,4-difluorophenol
CID 83902395
2,6-dibromo-3,4-difluorophenol
CID 84814133
4-[(E)-3-aminoprop-1-enyl]-3-bromo-5-fluoro-2-methoxyphenol
CID 117441571
2-[(E)-3-aminoprop-1-enyl]-4,6-difluoro-3-methoxyphenol
CID 117306260
3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-amine
CID 76997048
2-[(E)-3-aminoprop-1-enyl]-4-chloro-6-fluoro-3-methylphenol
CID 117307304
2-(3-aminoprop-1-enyl)-3-bromophenol
CID 169464695
6-[(E)-3-aminoprop-1-enyl]-5-chlorobenzene-1,2,4-triol
CID 117307221
2-(3-aminoprop-1-enyl)-3-fluorophenol
CID 169463203

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-aminoprop-1-enyl]-6-bromo-3,4-difluorophenol?
The IUPAC name of 2-[(E)-3-aminoprop-1-enyl]-6-bromo-3,4-difluorophenol (CID 117414280) is 2-[(E)-3-aminoprop-1-enyl]-6-bromo-3,4-difluorophenol.
What is the SMILES notation for 2-[(E)-3-aminoprop-1-enyl]-6-bromo-3,4-difluorophenol?
The canonical SMILES for 2-[(E)-3-aminoprop-1-enyl]-6-bromo-3,4-difluorophenol is NC/C=C/c1c(O)c(Br)cc(F)c1F.
What is the InChIKey of 2-[(E)-3-aminoprop-1-enyl]-6-bromo-3,4-difluorophenol?
The InChIKey is WIQDWSZOZIJSHA-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H8BrF2NO/c10-6-4-7(11)8(12)5(9(6)14)2-1-3-13/h1-2,4,14H,3,13H2/b2-1+.
What are the key properties of 2-[(E)-3-aminoprop-1-enyl]-6-bromo-3,4-difluorophenol?
2-[(E)-3-aminoprop-1-enyl]-6-bromo-3,4-difluorophenol has a molecular weight of 264.07 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-aminoprop-1-enyl]-6-bromo-3,4-difluorophenol is sourced from PubChem (CID 117414280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).