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

C14H11F4NO2 — CID 107644082

IUPAC2-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,4-diol
SMILESCC(Nc1c(F)c(F)cc(F)c1F)c1cc(O)ccc1O
InChIInChI=1S/C14H11F4NO2/c1-6(8-4-7(20)2-3-11(8)21)19-14-12(17)9(15)5-10(16)13(14)18/h2-6,19-21H,1H3
InChIKeyIPNGDMHETCCSAZ-UHFFFAOYSA-N
MW301.24 g/mol
LogP3.83
Rot. Bonds3

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

2-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,4-diol (PubChem CID 107644082) has the molecular formula C14H11F4NO2 and a molecular weight of 301.24 g/mol. Its IUPAC name is 2-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,4-diol
PubChem CID107644082
Molecular FormulaC14H11F4NO2
Molecular Weight301.24 g/mol
Exact Mass301.07
IUPAC Name2-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,4-diol
SMILESCC(Nc1c(F)c(F)cc(F)c1F)c1cc(O)ccc1O
InChIInChI=1S/C14H11F4NO2/c1-6(8-4-7(20)2-3-11(8)21)19-14-12(17)9(15)5-10(16)13(14)18/h2-6,19-21H,1H3
InChIKeyIPNGDMHETCCSAZ-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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,3-diol
CID 107643564
2-[1-(3,4,5-trifluoroanilino)ethyl]benzene-1,4-diol
CID 62809500
2-[1-(5-chloro-2-fluoroanilino)ethyl]benzene-1,4-diol
CID 43438338
2-[1-(4-fluoro-3-methylanilino)ethyl]benzene-1,4-diol
CID 62810903
2-[1-(4-chloro-3-fluoroanilino)ethyl]benzene-1,4-diol
CID 43721515
2-[1-(4-chloroanilino)ethyl]benzene-1,4-diol
CID 43194306
3-[1-(2,5-dihydroxyphenyl)ethylamino]-4-fluorobenzamide
CID 43701132
2-[1-(4-bromo-2,6-dimethylanilino)ethyl]benzene-1,4-diol
CID 60946215
2-[1-(4-fluoro-2-methylanilino)ethyl]benzene-1,4-diol
CID 43195958
2-[1-(4-methylanilino)ethyl]benzene-1,4-diol
CID 43196503
2-[1-(2-tert-butylanilino)ethyl]benzene-1,4-diol
CID 43682928
5-[1-(2,5-dihydroxyphenyl)ethylamino]-2-fluorobenzoic acid
CID 43727942

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,4-diol?
The IUPAC name of 2-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,4-diol (CID 107644082) is 2-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,4-diol?
The canonical SMILES for 2-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,4-diol is CC(Nc1c(F)c(F)cc(F)c1F)c1cc(O)ccc1O.
What is the InChIKey of 2-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,4-diol?
The InChIKey is IPNGDMHETCCSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4NO2/c1-6(8-4-7(20)2-3-11(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 2-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,4-diol?
2-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,4-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 2-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,4-diol is sourced from PubChem (CID 107644082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).