3-amino-1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-1-one

C13H17F2NO3 — CID 117435409

IUPAC3-amino-1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-1-one
SMILESCOc1cc(C(=O)CCN)c(C(C)(F)F)cc1OC
InChIInChI=1S/C13H17F2NO3/c1-13(14,15)9-7-12(19-3)11(18-2)6-8(9)10(17)4-5-16/h6-7H,4-5,16H2,1-3H3
InChIKeyAURJGWDZGGZZJZ-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.35
Rot. Bonds6

About 3-amino-1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-1-one

3-amino-1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-1-one (PubChem CID 117435409) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is 3-amino-1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-1-one
PubChem CID117435409
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name3-amino-1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-1-one
SMILESCOc1cc(C(=O)CCN)c(C(C)(F)F)cc1OC
InChIInChI=1S/C13H17F2NO3/c1-13(14,15)9-7-12(19-3)11(18-2)6-8(9)10(17)4-5-16/h6-7H,4-5,16H2,1-3H3
InChIKeyAURJGWDZGGZZJZ-UHFFFAOYSA-N
XLogP2.35
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone
CID 117435412
3-amino-1-[2-(1,1-difluoroethyl)-3-methoxyphenyl]propan-1-one
CID 117359478
3-amino-1-(4,5-difluoro-2-methoxyphenyl)propan-1-one
CID 84783750
3-amino-1-(5-fluoro-2,4-dimethoxyphenyl)propan-1-one
CID 117326578
3-amino-1-(2,4-dimethoxyphenyl)propan-1-one
CID 93183350
4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-one
CID 114970019
2-(2-fluoropropan-2-yl)-4,5-dimethoxybenzoic acid
CID 84703270
3-amino-1-(4-fluoro-5-hydroxy-2-methoxyphenyl)propan-1-one
CID 117303668
3-amino-1-(4-chloro-2-hydroxy-5-methoxyphenyl)propan-1-one
CID 117331390
3-amino-1-(2-bromo-4-hydroxy-5-methoxyphenyl)propan-1-one
CID 117437436
5,5,5-trifluoro-1-(2,4,5-trimethoxyphenyl)pentan-1-one
CID 115792191
[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]methanol
CID 84695385

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-1-one?
The IUPAC name of 3-amino-1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-1-one (CID 117435409) is 3-amino-1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-1-one.
What is the SMILES notation for 3-amino-1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-1-one?
The canonical SMILES for 3-amino-1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-1-one is COc1cc(C(=O)CCN)c(C(C)(F)F)cc1OC.
What is the InChIKey of 3-amino-1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-1-one?
The InChIKey is AURJGWDZGGZZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-13(14,15)9-7-12(19-3)11(18-2)6-8(9)10(17)4-5-16/h6-7H,4-5,16H2,1-3H3.
What are the key properties of 3-amino-1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-1-one?
3-amino-1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-1-one has a molecular weight of 273.28 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-1-one is sourced from PubChem (CID 117435409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).