2-[[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)anilino]methyl]benzene-1,4-diol

C16H16F3NO3 — CID 66679132

IUPAC2-[[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)anilino]methyl]benzene-1,4-diol
SMILESOCC(c1ccc(NCc2cc(O)ccc2O)cc1)C(F)(F)F
InChIInChI=1S/C16H16F3NO3/c17-16(18,19)14(9-21)10-1-3-12(4-2-10)20-8-11-7-13(22)5-6-15(11)23/h1-7,14,20-23H,8-9H2
InChIKeyXBGGFWMVTVARKU-UHFFFAOYSA-N
MW327.30 g/mol
LogP3.35
Rot. Bonds5

About 2-[[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)anilino]methyl]benzene-1,4-diol

2-[[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)anilino]methyl]benzene-1,4-diol (PubChem CID 66679132) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is 2-[[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)anilino]methyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)anilino]methyl]benzene-1,4-diol
PubChem CID66679132
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Name2-[[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)anilino]methyl]benzene-1,4-diol
SMILESOCC(c1ccc(NCc2cc(O)ccc2O)cc1)C(F)(F)F
InChIInChI=1S/C16H16F3NO3/c17-16(18,19)14(9-21)10-1-3-12(4-2-10)20-8-11-7-13(22)5-6-15(11)23/h1-7,14,20-23H,8-9H2
InChIKeyXBGGFWMVTVARKU-UHFFFAOYSA-N
XLogP3.35
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)anilino]methyl]benzene-1,4-diol?
The IUPAC name of 2-[[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)anilino]methyl]benzene-1,4-diol (CID 66679132) is 2-[[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)anilino]methyl]benzene-1,4-diol.
What is the SMILES notation for 2-[[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)anilino]methyl]benzene-1,4-diol?
The canonical SMILES for 2-[[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)anilino]methyl]benzene-1,4-diol is OCC(c1ccc(NCc2cc(O)ccc2O)cc1)C(F)(F)F.
What is the InChIKey of 2-[[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)anilino]methyl]benzene-1,4-diol?
The InChIKey is XBGGFWMVTVARKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO3/c17-16(18,19)14(9-21)10-1-3-12(4-2-10)20-8-11-7-13(22)5-6-15(11)23/h1-7,14,20-23H,8-9H2.
What are the key properties of 2-[[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)anilino]methyl]benzene-1,4-diol?
2-[[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)anilino]methyl]benzene-1,4-diol has a molecular weight of 327.30 g/mol, XLogP of 3.35, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)anilino]methyl]benzene-1,4-diol is sourced from PubChem (CID 66679132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).