2-[3-[(2-hydroxyphenyl)methylamino]propyl]-5-(trifluoromethyl)phenol

C17H18F3NO2 — CID 168972902

IUPAC2-[3-[(2-hydroxyphenyl)methylamino]propyl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1CCCNCc1ccccc1O
InChIInChI=1S/C17H18F3NO2/c18-17(19,20)14-8-7-12(16(23)10-14)5-3-9-21-11-13-4-1-2-6-15(13)22/h1-2,4,6-8,10,21-23H,3,5,9,11H2
InChIKeyOBAIXNMYQMPBIY-UHFFFAOYSA-N
MW325.33 g/mol
LogP3.84
Rot. Bonds6

About 2-[3-[(2-hydroxyphenyl)methylamino]propyl]-5-(trifluoromethyl)phenol

2-[3-[(2-hydroxyphenyl)methylamino]propyl]-5-(trifluoromethyl)phenol (PubChem CID 168972902) has the molecular formula C17H18F3NO2 and a molecular weight of 325.33 g/mol. Its IUPAC name is 2-[3-[(2-hydroxyphenyl)methylamino]propyl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[3-[(2-hydroxyphenyl)methylamino]propyl]-5-(trifluoromethyl)phenol
PubChem CID168972902
Molecular FormulaC17H18F3NO2
Molecular Weight325.33 g/mol
Exact Mass325.13
IUPAC Name2-[3-[(2-hydroxyphenyl)methylamino]propyl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1CCCNCc1ccccc1O
InChIInChI=1S/C17H18F3NO2/c18-17(19,20)14-8-7-12(16(23)10-14)5-3-9-21-11-13-4-1-2-6-15(13)22/h1-2,4,6-8,10,21-23H,3,5,9,11H2
InChIKeyOBAIXNMYQMPBIY-UHFFFAOYSA-N
XLogP3.84
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylaminomethyl)-5-(trifluoromethyl)phenol
CID 82549994
2-[[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]methyl]phenol
CID 168972893
2-[(hydroxyamino)methyl]-5-(trifluoromethyl)phenol
CID 117295401
2-[(5,5,5-trifluoropentylamino)methyl]phenol
CID 115491381
2-[(3-fluoropropylamino)methyl]phenol
CID 115733014
4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol
CID 79039995
2-[[2-(3-fluorophenyl)ethylamino]methyl]phenol
CID 43565959
4-[(5,5,5-trifluoropentylamino)methyl]benzene-1,3-diol
CID 113321749
2-[(6-hydroxyhexylamino)methyl]phenol
CID 82678109
2-(3-aminopropyl)-4-(trifluoromethyl)phenol
CID 82262792
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)phenol
CID 117220761
2-[(4-methylpentylamino)methyl]phenol
CID 61044240

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-hydroxyphenyl)methylamino]propyl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[3-[(2-hydroxyphenyl)methylamino]propyl]-5-(trifluoromethyl)phenol (CID 168972902) is 2-[3-[(2-hydroxyphenyl)methylamino]propyl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[3-[(2-hydroxyphenyl)methylamino]propyl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[3-[(2-hydroxyphenyl)methylamino]propyl]-5-(trifluoromethyl)phenol is Oc1cc(C(F)(F)F)ccc1CCCNCc1ccccc1O.
What is the InChIKey of 2-[3-[(2-hydroxyphenyl)methylamino]propyl]-5-(trifluoromethyl)phenol?
The InChIKey is OBAIXNMYQMPBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO2/c18-17(19,20)14-8-7-12(16(23)10-14)5-3-9-21-11-13-4-1-2-6-15(13)22/h1-2,4,6-8,10,21-23H,3,5,9,11H2.
What are the key properties of 2-[3-[(2-hydroxyphenyl)methylamino]propyl]-5-(trifluoromethyl)phenol?
2-[3-[(2-hydroxyphenyl)methylamino]propyl]-5-(trifluoromethyl)phenol has a molecular weight of 325.33 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-hydroxyphenyl)methylamino]propyl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 168972902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).