1-[5-chloro-3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-hydroxyphenyl]ethanone

C13H16ClF2NO3 — CID 107481196

IUPAC1-[5-chloro-3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(Cl)cc(CN(CCO)CC(F)F)c1O
InChIInChI=1S/C13H16ClF2NO3/c1-8(19)11-5-10(14)4-9(13(11)20)6-17(2-3-18)7-12(15)16/h4-5,12,18,20H,2-3,6-7H2,1H3
InChIKeyMHSRJZPFSVFQNV-UHFFFAOYSA-N
MW307.72 g/mol
LogP2.31
Rot. Bonds7

About 1-[5-chloro-3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-hydroxyphenyl]ethanone

1-[5-chloro-3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-hydroxyphenyl]ethanone (PubChem CID 107481196) has the molecular formula C13H16ClF2NO3 and a molecular weight of 307.72 g/mol. Its IUPAC name is 1-[5-chloro-3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-hydroxyphenyl]ethanone
PubChem CID107481196
Molecular FormulaC13H16ClF2NO3
Molecular Weight307.72 g/mol
Exact Mass307.08
IUPAC Name1-[5-chloro-3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(Cl)cc(CN(CCO)CC(F)F)c1O
InChIInChI=1S/C13H16ClF2NO3/c1-8(19)11-5-10(14)4-9(13(11)20)6-17(2-3-18)7-12(15)16/h4-5,12,18,20H,2-3,6-7H2,1H3
InChIKeyMHSRJZPFSVFQNV-UHFFFAOYSA-N
XLogP2.31
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.72
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[5-chloro-3-[[cyclopropyl(2-hydroxyethyl)amino]methyl]-2-hydroxyphenyl]ethanone
CID 62031098
1-[5-chloro-3-[[ethyl(2-methylbutyl)amino]methyl]-2-hydroxyphenyl]ethanone
CID 79477458
1-[5-chloro-3-[[ethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone
CID 43792880
1-[5-chloro-2-hydroxy-3-[[methyl(pentyl)amino]methyl]phenyl]ethanone
CID 43793038
2-[(2-chloro-4-methylphenyl)methyl-(2,2-difluoroethyl)amino]ethanol
CID 107485069
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2,2-difluoroethyl)amino]ethanol
CID 107485502
2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoic acid
CID 107480825
3-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl-methylamino]butanenitrile
CID 63223349
4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 107480838
1-[5-chloro-2-hydroxy-3-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenyl]ethanone
CID 62051425
1-[5-chloro-2-hydroxy-3-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]ethanone
CID 79488695
1-[5-chloro-3-[[cyclobutylmethyl(methyl)amino]methyl]-2-hydroxyphenyl]ethanone
CID 55126287

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-hydroxyphenyl]ethanone?
The IUPAC name of 1-[5-chloro-3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-hydroxyphenyl]ethanone (CID 107481196) is 1-[5-chloro-3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[5-chloro-3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-hydroxyphenyl]ethanone is CC(=O)c1cc(Cl)cc(CN(CCO)CC(F)F)c1O.
What is the InChIKey of 1-[5-chloro-3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-hydroxyphenyl]ethanone?
The InChIKey is MHSRJZPFSVFQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO3/c1-8(19)11-5-10(14)4-9(13(11)20)6-17(2-3-18)7-12(15)16/h4-5,12,18,20H,2-3,6-7H2,1H3.
What are the key properties of 1-[5-chloro-3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-hydroxyphenyl]ethanone?
1-[5-chloro-3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-hydroxyphenyl]ethanone has a molecular weight of 307.72 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-2-hydroxyphenyl]ethanone is sourced from PubChem (CID 107481196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).