3-amino-1-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-one

C12H15F2NO2 — CID 117359478

IUPAC3-amino-1-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-one
SMILESCOc1cccc(C(=O)CCN)c1C(C)(F)F
InChIInChI=1S/C12H15F2NO2/c1-12(13,14)11-8(9(16)6-7-15)4-3-5-10(11)17-2/h3-5H,6-7,15H2,1-2H3
InChIKeyZMKSDKGTOCJDOA-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.34
Rot. Bonds5

About 3-amino-1-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-one

3-amino-1-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-one (PubChem CID 117359478) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 3-amino-1-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-one
PubChem CID117359478
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name3-amino-1-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-one
SMILESCOc1cccc(C(=O)CCN)c1C(C)(F)F
InChIInChI=1S/C12H15F2NO2/c1-12(13,14)11-8(9(16)6-7-15)4-3-5-10(11)17-2/h3-5H,6-7,15H2,1-2H3
InChIKeyZMKSDKGTOCJDOA-UHFFFAOYSA-N
XLogP2.34
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[2-(1,1-difluoroethyl)-3-methoxyphenyl]ethanone
CID 84692542
1-[3-methoxy-2-(trifluoromethyl)phenyl]propan-1-one
CID 134627051
3-amino-1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-1-one
CID 117435409
2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]acetic acid
CID 84693330
2-(1,1-difluoroethyl)-3-methoxyphenol
CID 84661311
3-amino-1-(4-fluoro-2,3-dimethoxyphenyl)propan-1-one
CID 117326576
2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-amine
CID 117330427
3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one
CID 134658322
3-methoxy-2-(2-methylbutan-2-yl)benzamide
CID 146620823
3-amino-1-(2-cyclopropyloxy-3-methoxyphenyl)propan-1-one
CID 117342156
3-amino-1-(4,5-difluoro-2-methoxyphenyl)propan-1-one
CID 84783750
O-[[2-(1,1-difluoroethyl)-3-methoxyphenyl]methyl]hydroxylamine
CID 117308978

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-one?
The IUPAC name of 3-amino-1-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-one (CID 117359478) is 3-amino-1-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-one.
What is the SMILES notation for 3-amino-1-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-one?
The canonical SMILES for 3-amino-1-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-one is COc1cccc(C(=O)CCN)c1C(C)(F)F.
What is the InChIKey of 3-amino-1-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-one?
The InChIKey is ZMKSDKGTOCJDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-12(13,14)11-8(9(16)6-7-15)4-3-5-10(11)17-2/h3-5H,6-7,15H2,1-2H3.
What are the key properties of 3-amino-1-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-one?
3-amino-1-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-one has a molecular weight of 243.25 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-one is sourced from PubChem (CID 117359478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).