4-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,3-diol

C14H11F4NO2 — CID 107643564

IUPAC4-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,3-diol
SMILESCC(Nc1c(F)c(F)cc(F)c1F)c1ccc(O)cc1O
InChIInChI=1S/C14H11F4NO2/c1-6(8-3-2-7(20)4-11(8)21)19-14-12(17)9(15)5-10(16)13(14)18/h2-6,19-21H,1H3
InChIKeyZGTUPFFJHIFRDE-UHFFFAOYSA-N
MW301.24 g/mol
LogP3.83
Rot. Bonds3

About 4-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,3-diol

4-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,3-diol (PubChem CID 107643564) has the molecular formula C14H11F4NO2 and a molecular weight of 301.24 g/mol. Its IUPAC name is 4-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,3-diol
PubChem CID107643564
Molecular FormulaC14H11F4NO2
Molecular Weight301.24 g/mol
Exact Mass301.07
IUPAC Name4-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,3-diol
SMILESCC(Nc1c(F)c(F)cc(F)c1F)c1ccc(O)cc1O
InChIInChI=1S/C14H11F4NO2/c1-6(8-3-2-7(20)4-11(8)21)19-14-12(17)9(15)5-10(16)13(14)18/h2-6,19-21H,1H3
InChIKeyZGTUPFFJHIFRDE-UHFFFAOYSA-N
XLogP3.83
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,4-diol
CID 107644082
4-[1-(2,3,5-trifluoroanilino)ethyl]benzene-1,3-diol
CID 62811107
4-[1-(3,5-dichloro-4-fluoroanilino)ethyl]benzene-1,3-diol
CID 107572336
4-[1-(2,4,6-trimethylanilino)ethyl]benzene-1,3-diol
CID 60924783
4-[1-(5-bromo-2-fluoroanilino)ethyl]benzene-1,3-diol
CID 43555382
4-(1-anilinoethyl)benzene-1,3-diol
CID 43189993
2-[1-(3,4,5-trifluoroanilino)ethyl]benzene-1,4-diol
CID 62809500
4-[1-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethyl]benzene-1,3-diol
CID 81379941
3-fluoro-4-[1-(2,4,5-trifluoroanilino)ethyl]phenol
CID 107715105
4-(1-hydrazinylethyl)benzene-1,3-diol
CID 53402211
4-[1-(4-fluoro-2-iodoanilino)ethyl]benzene-1,3-diol
CID 79769236
4-[1-(5-chloro-2-methylanilino)ethyl]benzene-1,3-diol
CID 43189464

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,3-diol (CID 107643564) is 4-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,3-diol is CC(Nc1c(F)c(F)cc(F)c1F)c1ccc(O)cc1O.
What is the InChIKey of 4-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,3-diol?
The InChIKey is ZGTUPFFJHIFRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4NO2/c1-6(8-3-2-7(20)4-11(8)21)19-14-12(17)9(15)5-10(16)13(14)18/h2-6,19-21H,1H3.
What are the key properties of 4-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,3-diol?
4-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,3-diol has a molecular weight of 301.24 g/mol, XLogP of 3.83, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107643564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).