2-[3,5-difluoro-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine

C12H17F2NO2 — CID 79887834

IUPAC2-[3,5-difluoro-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine
SMILESCOCC(C)Oc1c(F)cc(CCN)cc1F
InChIInChI=1S/C12H17F2NO2/c1-8(7-16-2)17-12-10(13)5-9(3-4-15)6-11(12)14/h5-6,8H,3-4,7,15H2,1-2H3
InChIKeyAOHLOJUVWQJEBM-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.88
Rot. Bonds6

About 2-[3,5-difluoro-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine

2-[3,5-difluoro-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine (PubChem CID 79887834) has the molecular formula C12H17F2NO2 and a molecular weight of 245.27 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3,5-difluoro-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine
PubChem CID79887834
Molecular FormulaC12H17F2NO2
Molecular Weight245.27 g/mol
Exact Mass245.12
IUPAC Name2-[3,5-difluoro-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine
SMILESCOCC(C)Oc1c(F)cc(CCN)cc1F
InChIInChI=1S/C12H17F2NO2/c1-8(7-16-2)17-12-10(13)5-9(3-4-15)6-11(12)14/h5-6,8H,3-4,7,15H2,1-2H3
InChIKeyAOHLOJUVWQJEBM-UHFFFAOYSA-N
XLogP1.88
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine?
The IUPAC name of 2-[3,5-difluoro-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine (CID 79887834) is 2-[3,5-difluoro-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine.
What is the SMILES notation for 2-[3,5-difluoro-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine?
The canonical SMILES for 2-[3,5-difluoro-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine is COCC(C)Oc1c(F)cc(CCN)cc1F.
What is the InChIKey of 2-[3,5-difluoro-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine?
The InChIKey is AOHLOJUVWQJEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2/c1-8(7-16-2)17-12-10(13)5-9(3-4-15)6-11(12)14/h5-6,8H,3-4,7,15H2,1-2H3.
What are the key properties of 2-[3,5-difluoro-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine?
2-[3,5-difluoro-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine has a molecular weight of 245.27 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine is sourced from PubChem (CID 79887834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).