3-[(E)-3-aminoprop-1-enyl]-4-bromo-6-fluoro-2-methoxyphenol

C10H11BrFNO2 — CID 117441578

IUPAC3-[(E)-3-aminoprop-1-enyl]-4-bromo-6-fluoro-2-methoxyphenol
SMILESCOc1c(O)c(F)cc(Br)c1/C=C/CN
InChIInChI=1S/C10H11BrFNO2/c1-15-10-6(3-2-4-13)7(11)5-8(12)9(10)14/h2-3,5,14H,4,13H2,1H3/b3-2+
InChIKeyWTPMNSJKMMGFHQ-NSCUHMNNSA-N
MW276.11 g/mol
LogP2.27
Rot. Bonds3

About 3-[(E)-3-aminoprop-1-enyl]-4-bromo-6-fluoro-2-methoxyphenol

3-[(E)-3-aminoprop-1-enyl]-4-bromo-6-fluoro-2-methoxyphenol (PubChem CID 117441578) has the molecular formula C10H11BrFNO2 and a molecular weight of 276.11 g/mol. Its IUPAC name is 3-[(E)-3-aminoprop-1-enyl]-4-bromo-6-fluoro-2-methoxyphenol.

Molecular Properties

Compound Name3-[(E)-3-aminoprop-1-enyl]-4-bromo-6-fluoro-2-methoxyphenol
PubChem CID117441578
Molecular FormulaC10H11BrFNO2
Molecular Weight276.11 g/mol
Exact Mass275.00
IUPAC Name3-[(E)-3-aminoprop-1-enyl]-4-bromo-6-fluoro-2-methoxyphenol
SMILESCOc1c(O)c(F)cc(Br)c1/C=C/CN
InChIInChI=1S/C10H11BrFNO2/c1-15-10-6(3-2-4-13)7(11)5-8(12)9(10)14/h2-3,5,14H,4,13H2,1H3/b3-2+
InChIKeyWTPMNSJKMMGFHQ-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

2-[(E)-3-aminoprop-1-enyl]-4,6-difluoro-3-methoxyphenol
CID 117306260
4-[(E)-3-aminoprop-1-enyl]-3-bromo-5-fluoro-2-methoxyphenol
CID 117441571
2-[(E)-3-aminoprop-1-enyl]-6-bromo-3,4-difluorophenol
CID 117414280
6-[(E)-3-aminoprop-1-enyl]-4-bromo-2-methoxy-3-methylphenol
CID 117432734
(E)-3-(3-bromo-2-methoxy-4,6-dimethylphenyl)prop-2-en-1-amine
CID 117428308
3-(2-aminopropan-2-yl)-4-bromo-6-fluoro-2-methoxyphenol
CID 117445523
(E)-3-(5-bromo-2,4-dimethoxy-3-methylphenyl)prop-2-en-1-amine
CID 117460762
3-(2-aminooxyethyl)-4-bromo-6-fluoro-2-methoxyphenol
CID 117449311
3-[1-(aminomethyl)cyclobutyl]-4-bromo-6-fluoro-2-methoxyphenol
CID 117489148
2-[(E)-3-aminoprop-1-enyl]-4-chloro-6-fluoro-3-methylphenol
CID 117307304
(E)-3-(2,6-difluoro-3,5-dimethoxyphenyl)prop-2-en-1-amine
CID 117330030
(E)-3-(2-bromo-5,6-dimethoxy-3-methylphenyl)prop-2-en-1-amine
CID 117460759

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-aminoprop-1-enyl]-4-bromo-6-fluoro-2-methoxyphenol?
The IUPAC name of 3-[(E)-3-aminoprop-1-enyl]-4-bromo-6-fluoro-2-methoxyphenol (CID 117441578) is 3-[(E)-3-aminoprop-1-enyl]-4-bromo-6-fluoro-2-methoxyphenol.
What is the SMILES notation for 3-[(E)-3-aminoprop-1-enyl]-4-bromo-6-fluoro-2-methoxyphenol?
The canonical SMILES for 3-[(E)-3-aminoprop-1-enyl]-4-bromo-6-fluoro-2-methoxyphenol is COc1c(O)c(F)cc(Br)c1/C=C/CN.
What is the InChIKey of 3-[(E)-3-aminoprop-1-enyl]-4-bromo-6-fluoro-2-methoxyphenol?
The InChIKey is WTPMNSJKMMGFHQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H11BrFNO2/c1-15-10-6(3-2-4-13)7(11)5-8(12)9(10)14/h2-3,5,14H,4,13H2,1H3/b3-2+.
What are the key properties of 3-[(E)-3-aminoprop-1-enyl]-4-bromo-6-fluoro-2-methoxyphenol?
3-[(E)-3-aminoprop-1-enyl]-4-bromo-6-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 3-[(E)-3-aminoprop-1-enyl]-4-bromo-6-fluoro-2-methoxyphenol is sourced from PubChem (CID 117441578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).