1-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanol

C12H17F2NO3 — CID 117406783

IUPAC1-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanol
SMILESCNCC(O)c1cc(OC)c(OC)c(C(F)F)c1
InChIInChI=1S/C12H17F2NO3/c1-15-6-9(16)7-4-8(12(13)14)11(18-3)10(5-7)17-2/h4-5,9,12,15-16H,6H2,1-3H3
InChIKeyCKFWYKRBVABICB-UHFFFAOYSA-N
MW261.27 g/mol
LogP1.89
Rot. Bonds6

About 1-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanol

1-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanol (PubChem CID 117406783) has the molecular formula C12H17F2NO3 and a molecular weight of 261.27 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanol.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanol
PubChem CID117406783
Molecular FormulaC12H17F2NO3
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name1-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanol
SMILESCNCC(O)c1cc(OC)c(OC)c(C(F)F)c1
InChIInChI=1S/C12H17F2NO3/c1-15-6-9(16)7-4-8(12(13)14)11(18-3)10(5-7)17-2/h4-5,9,12,15-16H,6H2,1-3H3
InChIKeyCKFWYKRBVABICB-UHFFFAOYSA-N
XLogP1.89
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(difluoromethyl)-4-methoxyphenyl]-2-(methylamino)ethanol
CID 117333852
5-[1-hydroxy-2-(methylamino)ethyl]-2,3-dimethoxybenzaldehyde
CID 117350636
1-[3-(difluoromethyl)-5-fluoro-2-methoxyphenyl]-2-(methylamino)ethanol
CID 117375331
1-(4-amino-3,5-dimethoxyphenyl)-2-(methylamino)ethanol
CID 117325570
2-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-hydroxyacetic acid
CID 117409617
2-fluoro-5-[1-hydroxy-2-(methylamino)ethyl]-3-methoxyphenol
CID 84783811
4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxy-6-methylphenol
CID 117301901
1-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]-2-(methylamino)ethanol
CID 117364611
2-(propan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 62773539
1-[4-(fluoromethyl)-2,5-dimethoxyphenyl]-2-(methylamino)ethanol
CID 117359840
3-[1-hydroxy-2-(methylamino)ethyl]-4,5-dimethoxybenzaldehyde
CID 117350635
1-(2,5-dimethoxy-4-propan-2-ylphenyl)-2-(methylamino)ethanol
CID 112514039

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanol?
The IUPAC name of 1-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanol (CID 117406783) is 1-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanol.
What is the SMILES notation for 1-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanol?
The canonical SMILES for 1-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanol is CNCC(O)c1cc(OC)c(OC)c(C(F)F)c1.
What is the InChIKey of 1-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanol?
The InChIKey is CKFWYKRBVABICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO3/c1-15-6-9(16)7-4-8(12(13)14)11(18-3)10(5-7)17-2/h4-5,9,12,15-16H,6H2,1-3H3.
What are the key properties of 1-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanol?
1-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanol has a molecular weight of 261.27 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanol is sourced from PubChem (CID 117406783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).