3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine

C18H21F3N2O2S — CID 69260217

IUPAC3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine
SMILESCNCCCC1Cc2cc(F)ccc2N(c2c(F)cccc2F)S1(O)O
InChIInChI=1S/C18H21F3N2O2S/c1-22-9-3-4-14-11-12-10-13(19)7-8-17(12)23(26(14,24)25)18-15(20)5-2-6-16(18)21/h2,5-8,10,14,22,24-25H,3-4,9,11H2,1H3
InChIKeyKWNUDOKNTYEZQQ-UHFFFAOYSA-N
MW386.44 g/mol
LogP4.83
Rot. Bonds5

About 3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine

3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine (PubChem CID 69260217) has the molecular formula C18H21F3N2O2S and a molecular weight of 386.44 g/mol. Its IUPAC name is 3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine
PubChem CID69260217
Molecular FormulaC18H21F3N2O2S
Molecular Weight386.44 g/mol
Exact Mass386.13
IUPAC Name3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine
SMILESCNCCCC1Cc2cc(F)ccc2N(c2c(F)cccc2F)S1(O)O
InChIInChI=1S/C18H21F3N2O2S/c1-22-9-3-4-14-11-12-10-13(19)7-8-17(12)23(26(14,24)25)18-15(20)5-2-6-16(18)21/h2,5-8,10,14,22,24-25H,3-4,9,11H2,1H3
InChIKeyKWNUDOKNTYEZQQ-UHFFFAOYSA-N
XLogP4.83
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine (CID 69260217) is 3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine is CNCCCC1Cc2cc(F)ccc2N(c2c(F)cccc2F)S1(O)O.
What is the InChIKey of 3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine?
The InChIKey is KWNUDOKNTYEZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2S/c1-22-9-3-4-14-11-12-10-13(19)7-8-17(12)23(26(14,24)25)18-15(20)5-2-6-16(18)21/h2,5-8,10,14,22,24-25H,3-4,9,11H2,1H3.
What are the key properties of 3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine?
3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine has a molecular weight of 386.44 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 69260217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).