[7-(2,6-dichlorophenyl)-5-fluoro-3,3-dihydroxy-1,3λ4-benzoxathiol-2-yl]methanamine

C14H12Cl2FNO3S — CID 68604625

IUPAC[7-(2,6-dichlorophenyl)-5-fluoro-3,3-dihydroxy-1,3λ4-benzoxathiol-2-yl]methanamine
SMILESNCC1Oc2c(-c3c(Cl)cccc3Cl)cc(F)cc2S1(O)O
InChIInChI=1S/C14H12Cl2FNO3S/c15-9-2-1-3-10(16)13(9)8-4-7(17)5-11-14(8)21-12(6-18)22(11,19)20/h1-5,12,19-20H,6,18H2
InChIKeyQTBZDEUTHUBYOS-UHFFFAOYSA-N
MW364.23 g/mol
LogP4.59
Rot. Bonds2

About [7-(2,6-dichlorophenyl)-5-fluoro-3,3-dihydroxy-1,3λ4-benzoxathiol-2-yl]methanamine

[7-(2,6-dichlorophenyl)-5-fluoro-3,3-dihydroxy-1,3λ4-benzoxathiol-2-yl]methanamine (PubChem CID 68604625) has the molecular formula C14H12Cl2FNO3S and a molecular weight of 364.23 g/mol. Its IUPAC name is [7-(2,6-dichlorophenyl)-5-fluoro-3,3-dihydroxy-1,3λ4-benzoxathiol-2-yl]methanamine.

Molecular Properties

Compound Name[7-(2,6-dichlorophenyl)-5-fluoro-3,3-dihydroxy-1,3λ4-benzoxathiol-2-yl]methanamine
PubChem CID68604625
Molecular FormulaC14H12Cl2FNO3S
Molecular Weight364.23 g/mol
Exact Mass362.99
IUPAC Name[7-(2,6-dichlorophenyl)-5-fluoro-3,3-dihydroxy-1,3λ4-benzoxathiol-2-yl]methanamine
SMILESNCC1Oc2c(-c3c(Cl)cccc3Cl)cc(F)cc2S1(O)O
InChIInChI=1S/C14H12Cl2FNO3S/c15-9-2-1-3-10(16)13(9)8-4-7(17)5-11-14(8)21-12(6-18)22(11,19)20/h1-5,12,19-20H,6,18H2
InChIKeyQTBZDEUTHUBYOS-UHFFFAOYSA-N
XLogP4.59
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2,6-dichlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methanol
CID 69259667
(2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine;hydrochloride
CID 158978054
[(3S)-5-(2-chloro-6-fluorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 58733950
1-(2,6-dichlorophenyl)-2,3,5-trifluorobenzene
CID 119023512
[(2S)-8-(2-chloro-6-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
CID 68550001
(2S)-2-(aminomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol
CID 25026463
2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine
CID 59378251
1-[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine;hydrochloride
CID 141132350
[(2R)-7-(2,6-difluorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine;hydrochloride
CID 141153986
(2R)-2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromene
CID 86609116
[8-(2,6-dichloro-4-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
CID 68549954
[(2R)-7-(2,6-dichlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 129364398

Frequently Asked Questions

What is the IUPAC name of [7-(2,6-dichlorophenyl)-5-fluoro-3,3-dihydroxy-1,3λ4-benzoxathiol-2-yl]methanamine?
The IUPAC name of [7-(2,6-dichlorophenyl)-5-fluoro-3,3-dihydroxy-1,3λ4-benzoxathiol-2-yl]methanamine (CID 68604625) is [7-(2,6-dichlorophenyl)-5-fluoro-3,3-dihydroxy-1,3λ4-benzoxathiol-2-yl]methanamine.
What is the SMILES notation for [7-(2,6-dichlorophenyl)-5-fluoro-3,3-dihydroxy-1,3λ4-benzoxathiol-2-yl]methanamine?
The canonical SMILES for [7-(2,6-dichlorophenyl)-5-fluoro-3,3-dihydroxy-1,3λ4-benzoxathiol-2-yl]methanamine is NCC1Oc2c(-c3c(Cl)cccc3Cl)cc(F)cc2S1(O)O.
What is the InChIKey of [7-(2,6-dichlorophenyl)-5-fluoro-3,3-dihydroxy-1,3λ4-benzoxathiol-2-yl]methanamine?
The InChIKey is QTBZDEUTHUBYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2FNO3S/c15-9-2-1-3-10(16)13(9)8-4-7(17)5-11-14(8)21-12(6-18)22(11,19)20/h1-5,12,19-20H,6,18H2.
What are the key properties of [7-(2,6-dichlorophenyl)-5-fluoro-3,3-dihydroxy-1,3λ4-benzoxathiol-2-yl]methanamine?
[7-(2,6-dichlorophenyl)-5-fluoro-3,3-dihydroxy-1,3λ4-benzoxathiol-2-yl]methanamine has a molecular weight of 364.23 g/mol, XLogP of 4.59, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,6-dichlorophenyl)-5-fluoro-3,3-dihydroxy-1,3λ4-benzoxathiol-2-yl]methanamine is sourced from PubChem (CID 68604625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).