3-[1-(1-aminoethyl)cyclopropyl]-4-chloro-5-fluoro-2-methoxyphenol

C12H15ClFNO2 — CID 117403514

IUPAC3-[1-(1-aminoethyl)cyclopropyl]-4-chloro-5-fluoro-2-methoxyphenol
SMILESCOc1c(O)cc(F)c(Cl)c1C1(C(C)N)CC1
InChIInChI=1S/C12H15ClFNO2/c1-6(15)12(3-4-12)9-10(13)7(14)5-8(16)11(9)17-2/h5-6,16H,3-4,15H2,1-2H3
InChIKeyKCCURMGIXWYNHH-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.57
Rot. Bonds3

About 3-[1-(1-aminoethyl)cyclopropyl]-4-chloro-5-fluoro-2-methoxyphenol

3-[1-(1-aminoethyl)cyclopropyl]-4-chloro-5-fluoro-2-methoxyphenol (PubChem CID 117403514) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is 3-[1-(1-aminoethyl)cyclopropyl]-4-chloro-5-fluoro-2-methoxyphenol.

Molecular Properties

Compound Name3-[1-(1-aminoethyl)cyclopropyl]-4-chloro-5-fluoro-2-methoxyphenol
PubChem CID117403514
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name3-[1-(1-aminoethyl)cyclopropyl]-4-chloro-5-fluoro-2-methoxyphenol
SMILESCOc1c(O)cc(F)c(Cl)c1C1(C(C)N)CC1
InChIInChI=1S/C12H15ClFNO2/c1-6(15)12(3-4-12)9-10(13)7(14)5-8(16)11(9)17-2/h5-6,16H,3-4,15H2,1-2H3
InChIKeyKCCURMGIXWYNHH-UHFFFAOYSA-N
XLogP2.57
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-(1-aminoethyl)cyclopropyl]-3-fluoro-2-methoxyphenol
CID 117323547
1-[1-(3-chloro-2,6-difluoro-4-methoxyphenyl)cyclopropyl]ethanamine
CID 117409100
1-[1-(4-fluoro-2,3-dimethoxy-6-methylphenyl)cyclopropyl]ethanamine
CID 117386300
3-(2-aminopropyl)-4-chloro-5-fluoro-2-methoxyphenol
CID 117339610
4-chloro-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxyphenol
CID 117431844
5-[1-(1-aminoethyl)cyclopropyl]-2-methoxy-3,4-dimethylphenol
CID 117343267
6-[1-(1-aminoethyl)cyclopropyl]-3-chloro-2-methoxyphenol
CID 117356185
2-[1-(1-aminoethyl)cyclopropyl]-6-chloro-3-fluorophenol
CID 117331543
1-[1-(5-chloro-2,3-difluoro-4-methoxyphenyl)cyclopropyl]ethanamine
CID 117409102
2-[1-(1-aminoethyl)cyclopropyl]-3-bromo-4-fluoro-6-methoxyphenol
CID 117489178
1-[1-(3,4,5-trifluoro-2-methoxyphenyl)cyclopropyl]ethanamine
CID 117364491
4-[1-(1-aminoethyl)cyclopropyl]-2-fluoro-6-methoxyphenol
CID 117323546

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-aminoethyl)cyclopropyl]-4-chloro-5-fluoro-2-methoxyphenol?
The IUPAC name of 3-[1-(1-aminoethyl)cyclopropyl]-4-chloro-5-fluoro-2-methoxyphenol (CID 117403514) is 3-[1-(1-aminoethyl)cyclopropyl]-4-chloro-5-fluoro-2-methoxyphenol.
What is the SMILES notation for 3-[1-(1-aminoethyl)cyclopropyl]-4-chloro-5-fluoro-2-methoxyphenol?
The canonical SMILES for 3-[1-(1-aminoethyl)cyclopropyl]-4-chloro-5-fluoro-2-methoxyphenol is COc1c(O)cc(F)c(Cl)c1C1(C(C)N)CC1.
What is the InChIKey of 3-[1-(1-aminoethyl)cyclopropyl]-4-chloro-5-fluoro-2-methoxyphenol?
The InChIKey is KCCURMGIXWYNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-6(15)12(3-4-12)9-10(13)7(14)5-8(16)11(9)17-2/h5-6,16H,3-4,15H2,1-2H3.
What are the key properties of 3-[1-(1-aminoethyl)cyclopropyl]-4-chloro-5-fluoro-2-methoxyphenol?
3-[1-(1-aminoethyl)cyclopropyl]-4-chloro-5-fluoro-2-methoxyphenol has a molecular weight of 259.71 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-aminoethyl)cyclopropyl]-4-chloro-5-fluoro-2-methoxyphenol is sourced from PubChem (CID 117403514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).