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

C13H6F7NO4 — CID 165401837

IUPAC2-(4-amino-2,3,5,6-tetrafluorophenyl)-4-(trifluoromethoxy)benzene-1,3,5-triol
SMILESNc1c(F)c(F)c(-c2c(O)cc(O)c(OC(F)(F)F)c2O)c(F)c1F
InChIInChI=1S/C13H6F7NO4/c14-6-5(7(15)9(17)10(21)8(6)16)4-2(22)1-3(23)12(11(4)24)25-13(18,19)20/h1,22-24H,21H2
InChIKeyPVOZNBPEXPTSHZ-UHFFFAOYSA-N
MW373.18 g/mol
LogP3.51
Rot. Bonds2

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

2-(4-amino-2,3,5,6-tetrafluorophenyl)-4-(trifluoromethoxy)benzene-1,3,5-triol (PubChem CID 165401837) has the molecular formula C13H6F7NO4 and a molecular weight of 373.18 g/mol. Its IUPAC name is 2-(4-amino-2,3,5,6-tetrafluorophenyl)-4-(trifluoromethoxy)benzene-1,3,5-triol.

Molecular Properties

Compound Name2-(4-amino-2,3,5,6-tetrafluorophenyl)-4-(trifluoromethoxy)benzene-1,3,5-triol
PubChem CID165401837
Molecular FormulaC13H6F7NO4
Molecular Weight373.18 g/mol
Exact Mass373.02
IUPAC Name2-(4-amino-2,3,5,6-tetrafluorophenyl)-4-(trifluoromethoxy)benzene-1,3,5-triol
SMILESNc1c(F)c(F)c(-c2c(O)cc(O)c(OC(F)(F)F)c2O)c(F)c1F
InChIInChI=1S/C13H6F7NO4/c14-6-5(7(15)9(17)10(21)8(6)16)4-2(22)1-3(23)12(11(4)24)25-13(18,19)20/h1,22-24H,21H2
InChIKeyPVOZNBPEXPTSHZ-UHFFFAOYSA-N
XLogP3.51
TPSA95.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.18
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-Amino-2-fluorophenyl)-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol
CID 23539183
5-(4-Amino-3-fluorophenyl)-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol
CID 23539187
4-(4-Amino-2,3,5,6-tetrafluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol
CID 165401830
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
2,5-Difluoro-4-(2,3,4-trimethoxyphenyl)aniline
CID 107616185
4-(4-Amino-3-fluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol
CID 165401854
4'-Amino-4-(trifluoromethoxy)-[1,1'-biphenyl]-3-ol
CID 176490337

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2,3,5,6-tetrafluorophenyl)-4-(trifluoromethoxy)benzene-1,3,5-triol?
The IUPAC name of 2-(4-amino-2,3,5,6-tetrafluorophenyl)-4-(trifluoromethoxy)benzene-1,3,5-triol (CID 165401837) is 2-(4-amino-2,3,5,6-tetrafluorophenyl)-4-(trifluoromethoxy)benzene-1,3,5-triol.
What is the SMILES notation for 2-(4-amino-2,3,5,6-tetrafluorophenyl)-4-(trifluoromethoxy)benzene-1,3,5-triol?
The canonical SMILES for 2-(4-amino-2,3,5,6-tetrafluorophenyl)-4-(trifluoromethoxy)benzene-1,3,5-triol is Nc1c(F)c(F)c(-c2c(O)cc(O)c(OC(F)(F)F)c2O)c(F)c1F.
What is the InChIKey of 2-(4-amino-2,3,5,6-tetrafluorophenyl)-4-(trifluoromethoxy)benzene-1,3,5-triol?
The InChIKey is PVOZNBPEXPTSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F7NO4/c14-6-5(7(15)9(17)10(21)8(6)16)4-2(22)1-3(23)12(11(4)24)25-13(18,19)20/h1,22-24H,21H2.
What are the key properties of 2-(4-amino-2,3,5,6-tetrafluorophenyl)-4-(trifluoromethoxy)benzene-1,3,5-triol?
2-(4-amino-2,3,5,6-tetrafluorophenyl)-4-(trifluoromethoxy)benzene-1,3,5-triol has a molecular weight of 373.18 g/mol, XLogP of 3.51, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2,3,5,6-tetrafluorophenyl)-4-(trifluoromethoxy)benzene-1,3,5-triol is sourced from PubChem (CID 165401837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).