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

C13H8F5NO5 — CID 165401921

IUPAC4-(4-amino-3,5-difluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol
SMILESNc1c(F)cc(-c2c(O)c(O)c(O)c(OC(F)(F)F)c2O)cc1F
InChIInChI=1S/C13H8F5NO5/c14-4-1-3(2-5(15)7(4)19)6-8(20)10(22)11(23)12(9(6)21)24-13(16,17)18/h1-2,20-23H,19H2
InChIKeyXIMZSMKWBXMPMB-UHFFFAOYSA-N
MW353.20 g/mol
LogP2.93
Rot. Bonds2

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

4-(4-amino-3,5-difluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol (PubChem CID 165401921) has the molecular formula C13H8F5NO5 and a molecular weight of 353.20 g/mol. Its IUPAC name is 4-(4-amino-3,5-difluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol.

Molecular Properties

Compound Name4-(4-amino-3,5-difluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol
PubChem CID165401921
Molecular FormulaC13H8F5NO5
Molecular Weight353.20 g/mol
Exact Mass353.03
IUPAC Name4-(4-amino-3,5-difluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol
SMILESNc1c(F)cc(-c2c(O)c(O)c(O)c(OC(F)(F)F)c2O)cc1F
InChIInChI=1S/C13H8F5NO5/c14-4-1-3(2-5(15)7(4)19)6-8(20)10(22)11(23)12(9(6)21)24-13(16,17)18/h1-2,20-23H,19H2
InChIKeyXIMZSMKWBXMPMB-UHFFFAOYSA-N
XLogP2.93
TPSA116.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 52.93
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': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

5-[4-Amino-3-(trifluoromethyl)phenyl]-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol
CID 21049297
5-(4-Amino-2-fluorophenyl)-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol
CID 23539183
5-(4-Amino-2-fluorophenyl)-2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxyphenol
CID 23539184
5-(4-Amino-2-fluorophenyl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol
CID 23539185
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
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
6-(4-Amino-2,3,6-trifluoro-5-methoxyphenyl)benzene-1,2,3,4,5-pentol
CID 176658682
2-Amino-6-methyl-3-(trifluoromethoxy)-5-(2,4,4-trimethyl-5-phenylpentan-2-yl)benzene-1,4-diol
CID 177201956
2-Fluoro-4-(2,3,4-trimethoxyphenyl)aniline
CID 61025129
3-Fluoro-4-(2,3,4-trimethoxyphenyl)aniline
CID 65436597

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3,5-difluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol?
The IUPAC name of 4-(4-amino-3,5-difluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol (CID 165401921) is 4-(4-amino-3,5-difluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol.
What is the SMILES notation for 4-(4-amino-3,5-difluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol?
The canonical SMILES for 4-(4-amino-3,5-difluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol is Nc1c(F)cc(-c2c(O)c(O)c(O)c(OC(F)(F)F)c2O)cc1F.
What is the InChIKey of 4-(4-amino-3,5-difluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol?
The InChIKey is XIMZSMKWBXMPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F5NO5/c14-4-1-3(2-5(15)7(4)19)6-8(20)10(22)11(23)12(9(6)21)24-13(16,17)18/h1-2,20-23H,19H2.
What are the key properties of 4-(4-amino-3,5-difluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol?
4-(4-amino-3,5-difluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol has a molecular weight of 353.20 g/mol, XLogP of 2.93, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3,5-difluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol is sourced from PubChem (CID 165401921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).