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

C14H12F3NO2 — CID 62809500

IUPAC2-[1-(3,4,5-trifluoroanilino)ethyl]benzene-1,4-diol
SMILESCC(Nc1cc(F)c(F)c(F)c1)c1cc(O)ccc1O
InChIInChI=1S/C14H12F3NO2/c1-7(10-6-9(19)2-3-13(10)20)18-8-4-11(15)14(17)12(16)5-8/h2-7,18-20H,1H3
InChIKeyVSIDHFVYCLPDFS-UHFFFAOYSA-N
MW283.25 g/mol
LogP3.69
Rot. Bonds3

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

2-[1-(3,4,5-trifluoroanilino)ethyl]benzene-1,4-diol (PubChem CID 62809500) has the molecular formula C14H12F3NO2 and a molecular weight of 283.25 g/mol. Its IUPAC name is 2-[1-(3,4,5-trifluoroanilino)ethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[1-(3,4,5-trifluoroanilino)ethyl]benzene-1,4-diol
PubChem CID62809500
Molecular FormulaC14H12F3NO2
Molecular Weight283.25 g/mol
Exact Mass283.08
IUPAC Name2-[1-(3,4,5-trifluoroanilino)ethyl]benzene-1,4-diol
SMILESCC(Nc1cc(F)c(F)c(F)c1)c1cc(O)ccc1O
InChIInChI=1S/C14H12F3NO2/c1-7(10-6-9(19)2-3-13(10)20)18-8-4-11(15)14(17)12(16)5-8/h2-7,18-20H,1H3
InChIKeyVSIDHFVYCLPDFS-UHFFFAOYSA-N
XLogP3.69
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 53.69
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_2', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,4-diol
CID 107644082
2-[1-(4-chloro-3-fluoroanilino)ethyl]benzene-1,4-diol
CID 43721515
2-[1-(4-fluoro-3-methylanilino)ethyl]benzene-1,4-diol
CID 62810903
2-[1-(4-chloroanilino)ethyl]benzene-1,4-diol
CID 43194306
2-[1-(3,5-dichloro-4-hydroxyanilino)ethyl]benzene-1,4-diol
CID 107679453
2-[1-(4-methylanilino)ethyl]benzene-1,4-diol
CID 43196503
5-[1-(2,5-dihydroxyphenyl)ethylamino]-2-fluorobenzoic acid
CID 43727942
2-[1-(5-chloro-2-fluoroanilino)ethyl]benzene-1,4-diol
CID 43438338
4-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,3-diol
CID 107643564
4-[1-(3,5-dichloro-4-fluoroanilino)ethyl]benzene-1,3-diol
CID 107572336
2-[1-(3-chloroanilino)ethyl]benzene-1,4-diol
CID 43194193
2-[1-(3-propan-2-ylanilino)ethyl]benzene-1,4-diol
CID 43204592

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4,5-trifluoroanilino)ethyl]benzene-1,4-diol?
The IUPAC name of 2-[1-(3,4,5-trifluoroanilino)ethyl]benzene-1,4-diol (CID 62809500) is 2-[1-(3,4,5-trifluoroanilino)ethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[1-(3,4,5-trifluoroanilino)ethyl]benzene-1,4-diol?
The canonical SMILES for 2-[1-(3,4,5-trifluoroanilino)ethyl]benzene-1,4-diol is CC(Nc1cc(F)c(F)c(F)c1)c1cc(O)ccc1O.
What is the InChIKey of 2-[1-(3,4,5-trifluoroanilino)ethyl]benzene-1,4-diol?
The InChIKey is VSIDHFVYCLPDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2/c1-7(10-6-9(19)2-3-13(10)20)18-8-4-11(15)14(17)12(16)5-8/h2-7,18-20H,1H3.
What are the key properties of 2-[1-(3,4,5-trifluoroanilino)ethyl]benzene-1,4-diol?
2-[1-(3,4,5-trifluoroanilino)ethyl]benzene-1,4-diol has a molecular weight of 283.25 g/mol, XLogP of 3.69, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4,5-trifluoroanilino)ethyl]benzene-1,4-diol is sourced from PubChem (CID 62809500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).