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

C15H15F4NO5 — CID 165401853

IUPAC4-(4-amino-3-fluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol;ethane
SMILESCC.Nc1ccc(-c2c(O)c(O)c(O)c(OC(F)(F)F)c2O)cc1F
InChIInChI=1S/C13H9F4NO5.C2H6/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;1-2/h1-3,19-22H,18H2;1-2H3
InChIKeyDRSTXNMDRMWQLB-UHFFFAOYSA-N
MW365.28 g/mol
LogP3.82
Rot. Bonds2

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

4-(4-amino-3-fluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol;ethane (PubChem CID 165401853) has the molecular formula C15H15F4NO5 and a molecular weight of 365.28 g/mol. Its IUPAC name is 4-(4-amino-3-fluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol;ethane.

Molecular Properties

Compound Name4-(4-amino-3-fluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol;ethane
PubChem CID165401853
Molecular FormulaC15H15F4NO5
Molecular Weight365.28 g/mol
Exact Mass365.09
IUPAC Name4-(4-amino-3-fluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol;ethane
SMILESCC.Nc1ccc(-c2c(O)c(O)c(O)c(OC(F)(F)F)c2O)cc1F
InChIInChI=1S/C13H9F4NO5.C2H6/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;1-2/h1-3,19-22H,18H2;1-2H3
InChIKeyDRSTXNMDRMWQLB-UHFFFAOYSA-N
XLogP3.82
TPSA116.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 53.82
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

2,3,5-Trimethoxy-4''-amino-trans-stilbene
CID 49799657
2-[(E)-2-(4-aminophenyl)ethenyl]-5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-methoxyphenol
CID 49866154
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-fluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol;ethane?
The IUPAC name of 4-(4-amino-3-fluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol;ethane (CID 165401853) is 4-(4-amino-3-fluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol;ethane.
What is the SMILES notation for 4-(4-amino-3-fluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol;ethane?
The canonical SMILES for 4-(4-amino-3-fluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol;ethane is CC.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;ethane?
The InChIKey is DRSTXNMDRMWQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4NO5.C2H6/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;1-2/h1-3,19-22H,18H2;1-2H3.
What are the key properties of 4-(4-amino-3-fluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol;ethane?
4-(4-amino-3-fluorophenyl)-6-(trifluoromethoxy)benzene-1,2,3,5-tetrol;ethane has a molecular weight of 365.28 g/mol, XLogP of 3.82, 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;ethane is sourced from PubChem (CID 165401853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).