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

C13H9F4NO5 — CID 165401854

IUPAC4-(4-amino-3-fluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol
SMILESNc1ccc(-c2c(O)c(O)c(O)c(OC(F)(F)F)c2O)cc1F
InChIInChI=1S/C13H9F4NO5/c14-5-3-4(1-2-6(5)18)7-8(19)10(21)11(22)12(9(7)20)23-13(15,16)17/h1-3,19-22H,18H2
InChIKeyRKGCOEXKHQEXJU-UHFFFAOYSA-N
MW335.21 g/mol
LogP2.80
Rot. Bonds2

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

4-(4-amino-3-fluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol (PubChem CID 165401854) has the molecular formula C13H9F4NO5 and a molecular weight of 335.21 g/mol. Its IUPAC name is 4-(4-amino-3-fluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol.

Molecular Properties

Compound Name4-(4-amino-3-fluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol
PubChem CID165401854
Molecular FormulaC13H9F4NO5
Molecular Weight335.21 g/mol
Exact Mass335.04
IUPAC Name4-(4-amino-3-fluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol
SMILESNc1ccc(-c2c(O)c(O)c(O)c(OC(F)(F)F)c2O)cc1F
InChIInChI=1S/C13H9F4NO5/c14-5-3-4(1-2-6(5)18)7-8(19)10(21)11(22)12(9(7)20)23-13(15,16)17/h1-3,19-22H,18H2
InChIKeyRKGCOEXKHQEXJU-UHFFFAOYSA-N
XLogP2.80
TPSA116.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 52.80
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

4-[2-(2,4,5-Trimethoxyphenyl)ethyl]aniline
CID 172460117
5-[4-Amino-3-(trifluoromethyl)phenyl]-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol
CID 21049297
[4-(4-Isocyanophenyl)-2,5-dimethoxyphenyl] trifluoromethanesulfonate
CID 23538286
2-[3-Fluoro-4-(3-methylbut-2-enylamino)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
CID 23538357
4-[4-[2-Fluoro-4-(3-methylbut-2-enylamino)phenyl]-2-hydroxy-3,6-dimethoxyphenyl]benzene-1,2-diol
CID 23538925
4-[4-[3-Fluoro-4-(3-methylbut-2-enylamino)phenyl]-2-hydroxy-3,6-dimethoxyphenyl]benzene-1,2-diol
CID 23538956
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
5-[4-Amino-3-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol
CID 23539190
5-[4-amino-3-(trifluoromethyl)phenyl]-2-[(3Z,5Z)-6-hydroxy-5-phenylmethoxyhexa-1,3,5-trien-2-yl]-3,6-dimethoxyphenol
CID 89362071

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-fluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol?
The IUPAC name of 4-(4-amino-3-fluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol (CID 165401854) is 4-(4-amino-3-fluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol.
What is the SMILES notation for 4-(4-amino-3-fluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol?
The canonical SMILES for 4-(4-amino-3-fluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol is Nc1ccc(-c2c(O)c(O)c(O)c(OC(F)(F)F)c2O)cc1F.
What is the InChIKey of 4-(4-amino-3-fluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol?
The InChIKey is RKGCOEXKHQEXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4NO5/c14-5-3-4(1-2-6(5)18)7-8(19)10(21)11(22)12(9(7)20)23-13(15,16)17/h1-3,19-22H,18H2.
What are the key properties of 4-(4-amino-3-fluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol?
4-(4-amino-3-fluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol has a molecular weight of 335.21 g/mol, XLogP of 2.80, 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-fluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol is sourced from PubChem (CID 165401854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).