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

C16H16F3NO3 — CID 66679133

IUPAC2-[[4-(3,3,3-trifluoro-2-hydroxypropyl)anilino]methyl]benzene-1,4-diol
SMILESOc1ccc(O)c(CNc2ccc(CC(O)C(F)(F)F)cc2)c1
InChIInChI=1S/C16H16F3NO3/c17-16(18,19)15(23)7-10-1-3-12(4-2-10)20-9-11-8-13(21)5-6-14(11)22/h1-6,8,15,20-23H,7,9H2
InChIKeyYAKLQPOTFPMOAI-UHFFFAOYSA-N
MW327.30 g/mol
LogP3.18
Rot. Bonds5

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

2-[[4-(3,3,3-trifluoro-2-hydroxypropyl)anilino]methyl]benzene-1,4-diol (PubChem CID 66679133) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is 2-[[4-(3,3,3-trifluoro-2-hydroxypropyl)anilino]methyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[[4-(3,3,3-trifluoro-2-hydroxypropyl)anilino]methyl]benzene-1,4-diol
PubChem CID66679133
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Name2-[[4-(3,3,3-trifluoro-2-hydroxypropyl)anilino]methyl]benzene-1,4-diol
SMILESOc1ccc(O)c(CNc2ccc(CC(O)C(F)(F)F)cc2)c1
InChIInChI=1S/C16H16F3NO3/c17-16(18,19)15(23)7-10-1-3-12(4-2-10)20-9-11-8-13(21)5-6-14(11)22/h1-6,8,15,20-23H,7,9H2
InChIKeyYAKLQPOTFPMOAI-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
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-(3,3,3-trifluoro-2-hydroxypropyl)anilino]methyl]benzene-1,4-diol?
The IUPAC name of 2-[[4-(3,3,3-trifluoro-2-hydroxypropyl)anilino]methyl]benzene-1,4-diol (CID 66679133) is 2-[[4-(3,3,3-trifluoro-2-hydroxypropyl)anilino]methyl]benzene-1,4-diol.
What is the SMILES notation for 2-[[4-(3,3,3-trifluoro-2-hydroxypropyl)anilino]methyl]benzene-1,4-diol?
The canonical SMILES for 2-[[4-(3,3,3-trifluoro-2-hydroxypropyl)anilino]methyl]benzene-1,4-diol is Oc1ccc(O)c(CNc2ccc(CC(O)C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[[4-(3,3,3-trifluoro-2-hydroxypropyl)anilino]methyl]benzene-1,4-diol?
The InChIKey is YAKLQPOTFPMOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO3/c17-16(18,19)15(23)7-10-1-3-12(4-2-10)20-9-11-8-13(21)5-6-14(11)22/h1-6,8,15,20-23H,7,9H2.
What are the key properties of 2-[[4-(3,3,3-trifluoro-2-hydroxypropyl)anilino]methyl]benzene-1,4-diol?
2-[[4-(3,3,3-trifluoro-2-hydroxypropyl)anilino]methyl]benzene-1,4-diol has a molecular weight of 327.30 g/mol, XLogP of 3.18, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,3,3-trifluoro-2-hydroxypropyl)anilino]methyl]benzene-1,4-diol is sourced from PubChem (CID 66679133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).