2-[[[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]methyl]phenol

C15H14F3NO2 — CID 109380236

IUPAC2-[[[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]methyl]phenol
SMILESOCC(NCc1ccccc1O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H14F3NO2/c16-11-5-10(6-12(17)15(11)18)13(8-20)19-7-9-3-1-2-4-14(9)21/h1-6,13,19-21H,7-8H2
InChIKeyBOULHRWIXKDHDP-UHFFFAOYSA-N
MW297.28 g/mol
LogP2.63
Rot. Bonds5

About 2-[[[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]methyl]phenol

2-[[[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]methyl]phenol (PubChem CID 109380236) has the molecular formula C15H14F3NO2 and a molecular weight of 297.28 g/mol. Its IUPAC name is 2-[[[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]methyl]phenol.

Molecular Properties

Compound Name2-[[[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]methyl]phenol
PubChem CID109380236
Molecular FormulaC15H14F3NO2
Molecular Weight297.28 g/mol
Exact Mass297.10
IUPAC Name2-[[[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]methyl]phenol
SMILESOCC(NCc1ccccc1O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H14F3NO2/c16-11-5-10(6-12(17)15(11)18)13(8-20)19-7-9-3-1-2-4-14(9)21/h1-6,13,19-21H,7-8H2
InChIKeyBOULHRWIXKDHDP-UHFFFAOYSA-N
XLogP2.63
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 52.63
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]methyl]phenol?
The IUPAC name of 2-[[[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]methyl]phenol (CID 109380236) is 2-[[[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]methyl]phenol.
What is the SMILES notation for 2-[[[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]methyl]phenol?
The canonical SMILES for 2-[[[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]methyl]phenol is OCC(NCc1ccccc1O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-[[[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]methyl]phenol?
The InChIKey is BOULHRWIXKDHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO2/c16-11-5-10(6-12(17)15(11)18)13(8-20)19-7-9-3-1-2-4-14(9)21/h1-6,13,19-21H,7-8H2.
What are the key properties of 2-[[[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]methyl]phenol?
2-[[[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]methyl]phenol has a molecular weight of 297.28 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]methyl]phenol is sourced from PubChem (CID 109380236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).