1-amino-2-[4-(difluoromethylsulfinyl)-2,5-dimethoxyphenyl]ethane-1,1-diol

C11H15F2NO5S — CID 171534496

IUPAC1-amino-2-[4-(difluoromethylsulfinyl)-2,5-dimethoxyphenyl]ethane-1,1-diol
SMILESCOc1cc(S(=O)C(F)F)c(OC)cc1CC(N)(O)O
InChIInChI=1S/C11H15F2NO5S/c1-18-7-4-9(20(17)10(12)13)8(19-2)3-6(7)5-11(14,15)16/h3-4,10,15-16H,5,14H2,1-2H3
InChIKeyIBTSEXUYKBICPK-UHFFFAOYSA-N
MW311.31 g/mol
LogP0.17
Rot. Bonds6

About 1-amino-2-[4-(difluoromethylsulfinyl)-2,5-dimethoxyphenyl]ethane-1,1-diol

1-amino-2-[4-(difluoromethylsulfinyl)-2,5-dimethoxyphenyl]ethane-1,1-diol (PubChem CID 171534496) has the molecular formula C11H15F2NO5S and a molecular weight of 311.31 g/mol. Its IUPAC name is 1-amino-2-[4-(difluoromethylsulfinyl)-2,5-dimethoxyphenyl]ethane-1,1-diol.

Molecular Properties

Compound Name1-amino-2-[4-(difluoromethylsulfinyl)-2,5-dimethoxyphenyl]ethane-1,1-diol
PubChem CID171534496
Molecular FormulaC11H15F2NO5S
Molecular Weight311.31 g/mol
Exact Mass311.06
IUPAC Name1-amino-2-[4-(difluoromethylsulfinyl)-2,5-dimethoxyphenyl]ethane-1,1-diol
SMILESCOc1cc(S(=O)C(F)F)c(OC)cc1CC(N)(O)O
InChIInChI=1S/C11H15F2NO5S/c1-18-7-4-9(20(17)10(12)13)8(19-2)3-6(7)5-11(14,15)16/h3-4,10,15-16H,5,14H2,1-2H3
InChIKeyIBTSEXUYKBICPK-UHFFFAOYSA-N
XLogP0.17
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-(4-ethylsulfinyl-2,5-dimethoxyphenyl)ethane-1,1-diol
CID 171534528
1-amino-2-(2,5-dimethoxy-4-propylsulfinylphenyl)ethane-1,1-diol
CID 171534569
1-amino-2-(4-bromo-2,5-dimethoxyphenyl)ethane-1,1-diol
CID 167477101
2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfinyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534504
1-amino-2-(4-butylsulfonyl-2,5-dimethoxyphenyl)ethane-1,1-diol
CID 171534627
CID 175393014
CID 175393014
1-[2,5-dimethoxy-4-(2,2,2-trifluoroethyl)phenyl]propan-2-amine
CID 170143488
3-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]sulfinylpropan-1-ol
CID 171534622
2-[2,5-dimethoxy-4-(2,2,2-trifluoroethyl)phenyl]ethanamine
CID 57498513
1-(2-methoxy-4,5-dimethylphenyl)-2-methylpropan-2-ol
CID 82126628
1-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropan-2-amine
CID 117347568
2-[5-(1-fluoroethyl)-2,4-dimethoxyphenyl]ethanamine
CID 117327151

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[4-(difluoromethylsulfinyl)-2,5-dimethoxyphenyl]ethane-1,1-diol?
The IUPAC name of 1-amino-2-[4-(difluoromethylsulfinyl)-2,5-dimethoxyphenyl]ethane-1,1-diol (CID 171534496) is 1-amino-2-[4-(difluoromethylsulfinyl)-2,5-dimethoxyphenyl]ethane-1,1-diol.
What is the SMILES notation for 1-amino-2-[4-(difluoromethylsulfinyl)-2,5-dimethoxyphenyl]ethane-1,1-diol?
The canonical SMILES for 1-amino-2-[4-(difluoromethylsulfinyl)-2,5-dimethoxyphenyl]ethane-1,1-diol is COc1cc(S(=O)C(F)F)c(OC)cc1CC(N)(O)O.
What is the InChIKey of 1-amino-2-[4-(difluoromethylsulfinyl)-2,5-dimethoxyphenyl]ethane-1,1-diol?
The InChIKey is IBTSEXUYKBICPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO5S/c1-18-7-4-9(20(17)10(12)13)8(19-2)3-6(7)5-11(14,15)16/h3-4,10,15-16H,5,14H2,1-2H3.
What are the key properties of 1-amino-2-[4-(difluoromethylsulfinyl)-2,5-dimethoxyphenyl]ethane-1,1-diol?
1-amino-2-[4-(difluoromethylsulfinyl)-2,5-dimethoxyphenyl]ethane-1,1-diol has a molecular weight of 311.31 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[4-(difluoromethylsulfinyl)-2,5-dimethoxyphenyl]ethane-1,1-diol is sourced from PubChem (CID 171534496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).