4-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-2,6-difluorophenol

C12H15F2NO3S — CID 81039047

IUPAC4-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-2,6-difluorophenol
SMILESO=S1(=O)CCCC1CNCc1cc(F)c(O)c(F)c1
InChIInChI=1S/C12H15F2NO3S/c13-10-4-8(5-11(14)12(10)16)6-15-7-9-2-1-3-19(9,17)18/h4-5,9,15-16H,1-3,6-7H2
InChIKeyAQBQVZJREOLRJO-UHFFFAOYSA-N
MW291.32 g/mol
LogP1.34
Rot. Bonds4

About 4-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-2,6-difluorophenol

4-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-2,6-difluorophenol (PubChem CID 81039047) has the molecular formula C12H15F2NO3S and a molecular weight of 291.32 g/mol. Its IUPAC name is 4-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-2,6-difluorophenol.

Molecular Properties

Compound Name4-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-2,6-difluorophenol
PubChem CID81039047
Molecular FormulaC12H15F2NO3S
Molecular Weight291.32 g/mol
Exact Mass291.07
IUPAC Name4-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-2,6-difluorophenol
SMILESO=S1(=O)CCCC1CNCc1cc(F)c(O)c(F)c1
InChIInChI=1S/C12H15F2NO3S/c13-10-4-8(5-11(14)12(10)16)6-15-7-9-2-1-3-19(9,17)18/h4-5,9,15-16H,1-3,6-7H2
InChIKeyAQBQVZJREOLRJO-UHFFFAOYSA-N
XLogP1.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-dioxothiolan-2-yl)-N-[(3-fluoro-4-nitrophenyl)methyl]methanamine
CID 81040864
N-[(2,6-difluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 71916404
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81038606
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81039461
4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-difluorophenol
CID 79891410
1-(1,1-dioxothiolan-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
CID 81038578
1-(1,1-dioxothiolan-2-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]methanamine
CID 102876520
1-(1,1-dioxothiolan-2-yl)-N-[(4-fluoro-2-methylphenyl)methyl]methanamine
CID 81038538
N-[(2-bromo-4-fluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81038401
1-(1,1-dioxothiolan-2-yl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine
CID 113356263
2,6-difluoro-4-[[(4-methylcyclohexyl)methylamino]methyl]phenol
CID 79831125
2,6-difluoro-4-[[(2-methylcyclohexyl)methylamino]methyl]phenol
CID 79831663

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-2,6-difluorophenol?
The IUPAC name of 4-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-2,6-difluorophenol (CID 81039047) is 4-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-2,6-difluorophenol.
What is the SMILES notation for 4-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-2,6-difluorophenol?
The canonical SMILES for 4-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-2,6-difluorophenol is O=S1(=O)CCCC1CNCc1cc(F)c(O)c(F)c1.
What is the InChIKey of 4-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-2,6-difluorophenol?
The InChIKey is AQBQVZJREOLRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3S/c13-10-4-8(5-11(14)12(10)16)6-15-7-9-2-1-3-19(9,17)18/h4-5,9,15-16H,1-3,6-7H2.
What are the key properties of 4-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-2,6-difluorophenol?
4-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-2,6-difluorophenol has a molecular weight of 291.32 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-2,6-difluorophenol is sourced from PubChem (CID 81039047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).