4-[(E)-3-aminoprop-1-enyl]-3-bromo-5-fluoro-2-methoxyphenol

C10H11BrFNO2 — CID 117441571

IUPAC4-[(E)-3-aminoprop-1-enyl]-3-bromo-5-fluoro-2-methoxyphenol
SMILESCOc1c(O)cc(F)c(/C=C/CN)c1Br
InChIInChI=1S/C10H11BrFNO2/c1-15-10-8(14)5-7(12)6(9(10)11)3-2-4-13/h2-3,5,14H,4,13H2,1H3/b3-2+
InChIKeyMDLDHEJYWVPMHT-NSCUHMNNSA-N
MW276.11 g/mol
LogP2.27
Rot. Bonds3

About 4-[(E)-3-aminoprop-1-enyl]-3-bromo-5-fluoro-2-methoxyphenol

4-[(E)-3-aminoprop-1-enyl]-3-bromo-5-fluoro-2-methoxyphenol (PubChem CID 117441571) has the molecular formula C10H11BrFNO2 and a molecular weight of 276.11 g/mol. Its IUPAC name is 4-[(E)-3-aminoprop-1-enyl]-3-bromo-5-fluoro-2-methoxyphenol.

Molecular Properties

Compound Name4-[(E)-3-aminoprop-1-enyl]-3-bromo-5-fluoro-2-methoxyphenol
PubChem CID117441571
Molecular FormulaC10H11BrFNO2
Molecular Weight276.11 g/mol
Exact Mass275.00
IUPAC Name4-[(E)-3-aminoprop-1-enyl]-3-bromo-5-fluoro-2-methoxyphenol
SMILESCOc1c(O)cc(F)c(/C=C/CN)c1Br
InChIInChI=1S/C10H11BrFNO2/c1-15-10-8(14)5-7(12)6(9(10)11)3-2-4-13/h2-3,5,14H,4,13H2,1H3/b3-2+
InChIKeyMDLDHEJYWVPMHT-NSCUHMNNSA-N
XLogP2.27
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.11
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(E)-3-aminoprop-1-enyl]-4-bromo-6-fluoro-2-methoxyphenol
CID 117441578
2-[(E)-3-aminoprop-1-enyl]-4,6-difluoro-3-methoxyphenol
CID 117306260
4-(2-aminoethyl)-3-bromo-5-fluoro-2-methoxyphenol
CID 117414326
(E)-3-(2-bromo-3,6-dimethoxy-4-methylphenyl)prop-2-en-1-amine
CID 117460751
(E)-3-(3-bromo-2-methoxy-4,6-dimethylphenyl)prop-2-en-1-amine
CID 117428308
4-(2-aminopropyl)-3-bromo-5-fluoro-2-methoxyphenol
CID 117445537
2-(2-bromo-6-fluoro-4-hydroxy-3-methoxyphenyl)acetonitrile
CID 117403738
(E)-3-(2-bromo-5,6-dimethoxy-3-methylphenyl)prop-2-en-1-amine
CID 117460759
2-[(E)-3-aminoprop-1-enyl]-6-bromo-3,4-difluorophenol
CID 117414280
5-[(E)-3-aminoprop-1-enyl]-2-fluoro-4-methoxyphenol
CID 117286690
(E)-3-(2-bromo-3-ethyl-5,6-dimethoxyphenyl)prop-2-en-1-amine
CID 117483390
(E)-3-(2,6-difluoro-3,5-dimethoxyphenyl)prop-2-en-1-amine
CID 117330030

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-aminoprop-1-enyl]-3-bromo-5-fluoro-2-methoxyphenol?
The IUPAC name of 4-[(E)-3-aminoprop-1-enyl]-3-bromo-5-fluoro-2-methoxyphenol (CID 117441571) is 4-[(E)-3-aminoprop-1-enyl]-3-bromo-5-fluoro-2-methoxyphenol.
What is the SMILES notation for 4-[(E)-3-aminoprop-1-enyl]-3-bromo-5-fluoro-2-methoxyphenol?
The canonical SMILES for 4-[(E)-3-aminoprop-1-enyl]-3-bromo-5-fluoro-2-methoxyphenol is COc1c(O)cc(F)c(/C=C/CN)c1Br.
What is the InChIKey of 4-[(E)-3-aminoprop-1-enyl]-3-bromo-5-fluoro-2-methoxyphenol?
The InChIKey is MDLDHEJYWVPMHT-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H11BrFNO2/c1-15-10-8(14)5-7(12)6(9(10)11)3-2-4-13/h2-3,5,14H,4,13H2,1H3/b3-2+.
What are the key properties of 4-[(E)-3-aminoprop-1-enyl]-3-bromo-5-fluoro-2-methoxyphenol?
4-[(E)-3-aminoprop-1-enyl]-3-bromo-5-fluoro-2-methoxyphenol has a molecular weight of 276.11 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-aminoprop-1-enyl]-3-bromo-5-fluoro-2-methoxyphenol is sourced from PubChem (CID 117441571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).