2-[1-(1-aminoethyl)cyclopropyl]-3-bromo-4-fluoro-6-methoxyphenol

C12H15BrFNO2 — CID 117489178

IUPAC2-[1-(1-aminoethyl)cyclopropyl]-3-bromo-4-fluoro-6-methoxyphenol
SMILESCOc1cc(F)c(Br)c(C2(C(C)N)CC2)c1O
InChIInChI=1S/C12H15BrFNO2/c1-6(15)12(3-4-12)9-10(13)7(14)5-8(17-2)11(9)16/h5-6,16H,3-4,15H2,1-2H3
InChIKeyNRRZLOKZPVFVIJ-UHFFFAOYSA-N
MW304.16 g/mol
LogP2.68
Rot. Bonds3

About 2-[1-(1-aminoethyl)cyclopropyl]-3-bromo-4-fluoro-6-methoxyphenol

2-[1-(1-aminoethyl)cyclopropyl]-3-bromo-4-fluoro-6-methoxyphenol (PubChem CID 117489178) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is 2-[1-(1-aminoethyl)cyclopropyl]-3-bromo-4-fluoro-6-methoxyphenol.

Molecular Properties

Compound Name2-[1-(1-aminoethyl)cyclopropyl]-3-bromo-4-fluoro-6-methoxyphenol
PubChem CID117489178
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Name2-[1-(1-aminoethyl)cyclopropyl]-3-bromo-4-fluoro-6-methoxyphenol
SMILESCOc1cc(F)c(Br)c(C2(C(C)N)CC2)c1O
InChIInChI=1S/C12H15BrFNO2/c1-6(15)12(3-4-12)9-10(13)7(14)5-8(17-2)11(9)16/h5-6,16H,3-4,15H2,1-2H3
InChIKeyNRRZLOKZPVFVIJ-UHFFFAOYSA-N
XLogP2.68
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(1-aminoethyl)cyclopropyl]-2-fluoro-6-methoxyphenol
CID 117323546
1-[1-(5-bromo-4-fluoro-2-methoxyphenyl)cyclopropyl]ethanamine
CID 117465007
1-[1-(3-chloro-2,6-difluoro-4-methoxyphenyl)cyclopropyl]ethanamine
CID 117409100
1-[1-(2-bromo-3-fluoro-5-methylphenyl)cyclopropyl]ethanamine
CID 117432884
1-[1-(3-bromo-2-fluoro-4-methoxyphenyl)cyclopropyl]ethanamine
CID 117465009
1-[1-(5-chloro-4-fluoro-2-methoxyphenyl)cyclopropyl]ethanamine
CID 117361282
5-[1-(1-aminoethyl)cyclopropyl]-3-fluoro-2-methoxyphenol
CID 117323547
3-[1-(1-aminoethyl)cyclopropyl]-4-chloro-5-fluoro-2-methoxyphenol
CID 117403514
5-[1-(1-aminoethyl)cyclopropyl]-3-fluorobenzene-1,2-diol
CID 117301518
2-bromo-4-fluoro-6-methoxybenzene-1,3-diol
CID 84699811
1-[1-(6-bromo-3,4-dimethoxy-2-methylphenyl)cyclopropyl]ethanamine
CID 117499649
1-[1-(2-bromo-3,5-difluorophenyl)cyclopropyl]ethanamine
CID 117441728

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-aminoethyl)cyclopropyl]-3-bromo-4-fluoro-6-methoxyphenol?
The IUPAC name of 2-[1-(1-aminoethyl)cyclopropyl]-3-bromo-4-fluoro-6-methoxyphenol (CID 117489178) is 2-[1-(1-aminoethyl)cyclopropyl]-3-bromo-4-fluoro-6-methoxyphenol.
What is the SMILES notation for 2-[1-(1-aminoethyl)cyclopropyl]-3-bromo-4-fluoro-6-methoxyphenol?
The canonical SMILES for 2-[1-(1-aminoethyl)cyclopropyl]-3-bromo-4-fluoro-6-methoxyphenol is COc1cc(F)c(Br)c(C2(C(C)N)CC2)c1O.
What is the InChIKey of 2-[1-(1-aminoethyl)cyclopropyl]-3-bromo-4-fluoro-6-methoxyphenol?
The InChIKey is NRRZLOKZPVFVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-6(15)12(3-4-12)9-10(13)7(14)5-8(17-2)11(9)16/h5-6,16H,3-4,15H2,1-2H3.
What are the key properties of 2-[1-(1-aminoethyl)cyclopropyl]-3-bromo-4-fluoro-6-methoxyphenol?
2-[1-(1-aminoethyl)cyclopropyl]-3-bromo-4-fluoro-6-methoxyphenol has a molecular weight of 304.16 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-aminoethyl)cyclopropyl]-3-bromo-4-fluoro-6-methoxyphenol is sourced from PubChem (CID 117489178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).