6-(4-amino-2,3,6-trifluoro-5-methoxyphenyl)benzene-1,2,3,4,5-pentol

C13H10F3NO6 — CID 176658682

IUPAC6-(4-amino-2,3,6-trifluoro-5-methoxyphenyl)benzene-1,2,3,4,5-pentol
SMILESCOc1c(N)c(F)c(F)c(-c2c(O)c(O)c(O)c(O)c2O)c1F
InChIInChI=1S/C13H10F3NO6/c1-23-13-5(15)2(4(14)6(16)7(13)17)3-8(18)10(20)12(22)11(21)9(3)19/h18-22H,17H2,1H3
InChIKeyDTSQBRZBQUMHKN-UHFFFAOYSA-N
MW333.22 g/mol
LogP1.89
Rot. Bonds2

About 6-(4-amino-2,3,6-trifluoro-5-methoxyphenyl)benzene-1,2,3,4,5-pentol

6-(4-amino-2,3,6-trifluoro-5-methoxyphenyl)benzene-1,2,3,4,5-pentol (PubChem CID 176658682) has the molecular formula C13H10F3NO6 and a molecular weight of 333.22 g/mol. Its IUPAC name is 6-(4-amino-2,3,6-trifluoro-5-methoxyphenyl)benzene-1,2,3,4,5-pentol.

Molecular Properties

Compound Name6-(4-amino-2,3,6-trifluoro-5-methoxyphenyl)benzene-1,2,3,4,5-pentol
PubChem CID176658682
Molecular FormulaC13H10F3NO6
Molecular Weight333.22 g/mol
Exact Mass333.05
IUPAC Name6-(4-amino-2,3,6-trifluoro-5-methoxyphenyl)benzene-1,2,3,4,5-pentol
SMILESCOc1c(N)c(F)c(F)c(-c2c(O)c(O)c(O)c(O)c2O)c1F
InChIInChI=1S/C13H10F3NO6/c1-23-13-5(15)2(4(14)6(16)7(13)17)3-8(18)10(20)12(22)11(21)9(3)19/h18-22H,17H2,1H3
InChIKeyDTSQBRZBQUMHKN-UHFFFAOYSA-N
XLogP1.89
TPSA136.40 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.22
LogP ≤ 51.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-(4-Amino-2,3,5,6-tetrafluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol
CID 165401830
2-(4-Amino-2,3,5,6-tetrafluorophenyl)-4-(trifluoromethoxy)benzene-1,3,5-triol
CID 165401837
4-(4-Amino-3-fluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol;ethane
CID 165401853
4-(4-Amino-3,5-difluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol
CID 165401921
2-Amino-3-methoxy-6-(trifluoromethyl)-5-(2,4,4-trimethylpentan-2-yl)benzene-1,4-diol
CID 177201965
4-(4-Amino-3-fluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol
CID 165401854

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-2,3,6-trifluoro-5-methoxyphenyl)benzene-1,2,3,4,5-pentol?
The IUPAC name of 6-(4-amino-2,3,6-trifluoro-5-methoxyphenyl)benzene-1,2,3,4,5-pentol (CID 176658682) is 6-(4-amino-2,3,6-trifluoro-5-methoxyphenyl)benzene-1,2,3,4,5-pentol.
What is the SMILES notation for 6-(4-amino-2,3,6-trifluoro-5-methoxyphenyl)benzene-1,2,3,4,5-pentol?
The canonical SMILES for 6-(4-amino-2,3,6-trifluoro-5-methoxyphenyl)benzene-1,2,3,4,5-pentol is COc1c(N)c(F)c(F)c(-c2c(O)c(O)c(O)c(O)c2O)c1F.
What is the InChIKey of 6-(4-amino-2,3,6-trifluoro-5-methoxyphenyl)benzene-1,2,3,4,5-pentol?
The InChIKey is DTSQBRZBQUMHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO6/c1-23-13-5(15)2(4(14)6(16)7(13)17)3-8(18)10(20)12(22)11(21)9(3)19/h18-22H,17H2,1H3.
What are the key properties of 6-(4-amino-2,3,6-trifluoro-5-methoxyphenyl)benzene-1,2,3,4,5-pentol?
6-(4-amino-2,3,6-trifluoro-5-methoxyphenyl)benzene-1,2,3,4,5-pentol has a molecular weight of 333.22 g/mol, XLogP of 1.89, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-2,3,6-trifluoro-5-methoxyphenyl)benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 176658682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).