2-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]phenol

C17H15F6NO2 — CID 44534530

IUPAC2-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]phenol
SMILESOc1ccccc1CNCC(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H15F6NO2/c18-16(19,20)12-5-11(6-13(7-12)17(21,22)23)15(26)9-24-8-10-3-1-2-4-14(10)25/h1-7,15,24-26H,8-9H2
InChIKeyCGQJRJPTOKWVIG-UHFFFAOYSA-N
MW379.30 g/mol
LogP4.25
Rot. Bonds5

About 2-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]phenol

2-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]phenol (PubChem CID 44534530) has the molecular formula C17H15F6NO2 and a molecular weight of 379.30 g/mol. Its IUPAC name is 2-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]phenol.

Molecular Properties

Compound Name2-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]phenol
PubChem CID44534530
Molecular FormulaC17H15F6NO2
Molecular Weight379.30 g/mol
Exact Mass379.10
IUPAC Name2-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]phenol
SMILESOc1ccccc1CNCC(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H15F6NO2/c18-16(19,20)12-5-11(6-13(7-12)17(21,22)23)15(26)9-24-8-10-3-1-2-4-14(10)25/h1-7,15,24-26H,8-9H2
InChIKeyCGQJRJPTOKWVIG-UHFFFAOYSA-N
XLogP4.25
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]phenol?
The IUPAC name of 2-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]phenol (CID 44534530) is 2-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]phenol.
What is the SMILES notation for 2-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]phenol?
The canonical SMILES for 2-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]phenol is Oc1ccccc1CNCC(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]phenol?
The InChIKey is CGQJRJPTOKWVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6NO2/c18-16(19,20)12-5-11(6-13(7-12)17(21,22)23)15(26)9-24-8-10-3-1-2-4-14(10)25/h1-7,15,24-26H,8-9H2.
What are the key properties of 2-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]phenol?
2-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]phenol has a molecular weight of 379.30 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]phenol is sourced from PubChem (CID 44534530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).