1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone

C13H17F2NO3 — CID 117435412

IUPAC1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(OC)c(OC)cc1C(C)(F)F
InChIInChI=1S/C13H17F2NO3/c1-13(14,15)9-6-12(19-4)11(18-3)5-8(9)10(17)7-16-2/h5-6,16H,7H2,1-4H3
InChIKeyJJHBFXICTJUCGF-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.22
Rot. Bonds6

About 1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone

1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone (PubChem CID 117435412) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is 1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone
PubChem CID117435412
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(OC)c(OC)cc1C(C)(F)F
InChIInChI=1S/C13H17F2NO3/c1-13(14,15)9-6-12(19-4)11(18-3)5-8(9)10(17)7-16-2/h5-6,16H,7H2,1-4H3
InChIKeyJJHBFXICTJUCGF-UHFFFAOYSA-N
XLogP2.22
TPSA47.56 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 ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]-2-(methylamino)ethanone
CID 117426481
3-amino-1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-1-one
CID 117435409
1-(2-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone
CID 117464837
1-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone
CID 117391080
1-[2-methoxy-6-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 117369605
1-(4-bromo-5-methoxy-2-methylphenyl)-2-(methylamino)ethanone
CID 84809522
2-(2-fluoropropan-2-yl)-4,5-dimethoxybenzoic acid
CID 84703270
methyl 4,5-dimethoxy-2-(trifluoromethyl)benzoate
CID 171032673
1-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-2-(methylamino)ethanone
CID 117432206
1-(1-fluoro-4-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2-(methylamino)ethanone
CID 117381240
1-(3,5-dimethoxy-2-methylphenyl)-2-(methylamino)ethanone
CID 117319727
1-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-(methylamino)ethanone
CID 117331411

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone?
The IUPAC name of 1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone (CID 117435412) is 1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone is CNCC(=O)c1cc(OC)c(OC)cc1C(C)(F)F.
What is the InChIKey of 1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone?
The InChIKey is JJHBFXICTJUCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-13(14,15)9-6-12(19-4)11(18-3)5-8(9)10(17)7-16-2/h5-6,16H,7H2,1-4H3.
What are the key properties of 1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone?
1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone has a molecular weight of 273.28 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone is sourced from PubChem (CID 117435412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).