4-(4-amino-2,3,5,6-tetrafluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol

C13H6F7NO5 — CID 165401830

IUPAC4-(4-amino-2,3,5,6-tetrafluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol
SMILESNc1c(F)c(F)c(-c2c(O)c(O)c(O)c(OC(F)(F)F)c2O)c(F)c1F
InChIInChI=1S/C13H6F7NO5/c14-3-1(4(15)6(17)7(21)5(3)16)2-8(22)10(24)11(25)12(9(2)23)26-13(18,19)20/h22-25H,21H2
InChIKeyRMQNHELHGSFVOT-UHFFFAOYSA-N
MW389.18 g/mol
LogP3.21
Rot. Bonds2

About 4-(4-amino-2,3,5,6-tetrafluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol

4-(4-amino-2,3,5,6-tetrafluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol (PubChem CID 165401830) has the molecular formula C13H6F7NO5 and a molecular weight of 389.18 g/mol. Its IUPAC name is 4-(4-amino-2,3,5,6-tetrafluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol.

Molecular Properties

Compound Name4-(4-amino-2,3,5,6-tetrafluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol
PubChem CID165401830
Molecular FormulaC13H6F7NO5
Molecular Weight389.18 g/mol
Exact Mass389.01
IUPAC Name4-(4-amino-2,3,5,6-tetrafluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol
SMILESNc1c(F)c(F)c(-c2c(O)c(O)c(O)c(OC(F)(F)F)c2O)c(F)c1F
InChIInChI=1S/C13H6F7NO5/c14-3-1(4(15)6(17)7(21)5(3)16)2-8(22)10(24)11(25)12(9(2)23)26-13(18,19)20/h22-25H,21H2
InChIKeyRMQNHELHGSFVOT-UHFFFAOYSA-N
XLogP3.21
TPSA116.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.18
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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
6-(4-Amino-2,3,6-trifluoro-5-methoxyphenyl)benzene-1,2,3,4,5-pentol
CID 176658682
4-(4-Amino-3-fluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol
CID 165401854

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2,3,5,6-tetrafluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol?
The IUPAC name of 4-(4-amino-2,3,5,6-tetrafluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol (CID 165401830) is 4-(4-amino-2,3,5,6-tetrafluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol.
What is the SMILES notation for 4-(4-amino-2,3,5,6-tetrafluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol?
The canonical SMILES for 4-(4-amino-2,3,5,6-tetrafluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol is Nc1c(F)c(F)c(-c2c(O)c(O)c(O)c(OC(F)(F)F)c2O)c(F)c1F.
What is the InChIKey of 4-(4-amino-2,3,5,6-tetrafluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol?
The InChIKey is RMQNHELHGSFVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F7NO5/c14-3-1(4(15)6(17)7(21)5(3)16)2-8(22)10(24)11(25)12(9(2)23)26-13(18,19)20/h22-25H,21H2.
What are the key properties of 4-(4-amino-2,3,5,6-tetrafluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol?
4-(4-amino-2,3,5,6-tetrafluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol has a molecular weight of 389.18 g/mol, XLogP of 3.21, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2,3,5,6-tetrafluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol is sourced from PubChem (CID 165401830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).