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

C17H18F3NO2 — CID 124592742

IUPAC2-[(1R)-1-[[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]propyl]phenol
SMILESCC[C@@H](N[C@@H](CO)c1cc(F)c(F)c(F)c1)c1ccccc1O
InChIInChI=1S/C17H18F3NO2/c1-2-14(11-5-3-4-6-16(11)23)21-15(9-22)10-7-12(18)17(20)13(19)8-10/h3-8,14-15,21-23H,2,9H2,1H3/t14-,15+/m1/s1
InChIKeyCPESEZYJNYEXHY-CABCVRRESA-N
MW325.33 g/mol
LogP3.58
Rot. Bonds6

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

2-[(1R)-1-[[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]propyl]phenol (PubChem CID 124592742) has the molecular formula C17H18F3NO2 and a molecular weight of 325.33 g/mol. Its IUPAC name is 2-[(1R)-1-[[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]propyl]phenol.

Molecular Properties

Compound Name2-[(1R)-1-[[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]propyl]phenol
PubChem CID124592742
Molecular FormulaC17H18F3NO2
Molecular Weight325.33 g/mol
Exact Mass325.13
IUPAC Name2-[(1R)-1-[[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]propyl]phenol
SMILESCC[C@@H](N[C@@H](CO)c1cc(F)c(F)c(F)c1)c1ccccc1O
InChIInChI=1S/C17H18F3NO2/c1-2-14(11-5-3-4-6-16(11)23)21-15(9-22)10-7-12(18)17(20)13(19)8-10/h3-8,14-15,21-23H,2,9H2,1H3/t14-,15+/m1/s1
InChIKeyCPESEZYJNYEXHY-CABCVRRESA-N
XLogP3.58
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 ≤ 53.58
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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Related Compounds

(2S)-2-[1-(2-fluorophenyl)propylamino]-2-phenylethanol
CID 103948350
2-[1-[[(2R)-1-hydroxypropan-2-yl]amino]propyl]phenol
CID 114983222
2-[[[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]methyl]phenol
CID 109380236
2-[1-[1-(4-fluorophenyl)ethylamino]propyl]phenol
CID 43201977
2-[1-(methylamino)propyl]phenol
CID 12862798
2-[1-[[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]amino]propyl]phenol
CID 154797670
2-[1-(1-phenylethylamino)propyl]phenol
CID 43189917
4-[1-(butan-2-ylamino)-2-hydroxyethyl]-2-fluorophenol
CID 107693456
2-fluoro-4-[1-(2-hydroxyphenyl)propylamino]phenol
CID 64793529
(2R)-2-[1-(2-methoxyphenyl)propylamino]-2-phenylethanol
CID 103788814
2-[1-(2-fluoro-5-methylanilino)propyl]phenol
CID 43122748
2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]propyl]phenol
CID 81356961

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]propyl]phenol?
The IUPAC name of 2-[(1R)-1-[[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]propyl]phenol (CID 124592742) is 2-[(1R)-1-[[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]propyl]phenol.
What is the SMILES notation for 2-[(1R)-1-[[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]propyl]phenol?
The canonical SMILES for 2-[(1R)-1-[[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]propyl]phenol is CC[C@@H](N[C@@H](CO)c1cc(F)c(F)c(F)c1)c1ccccc1O.
What is the InChIKey of 2-[(1R)-1-[[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]propyl]phenol?
The InChIKey is CPESEZYJNYEXHY-CABCVRRESA-N. The full InChI is InChI=1S/C17H18F3NO2/c1-2-14(11-5-3-4-6-16(11)23)21-15(9-22)10-7-12(18)17(20)13(19)8-10/h3-8,14-15,21-23H,2,9H2,1H3/t14-,15+/m1/s1.
What are the key properties of 2-[(1R)-1-[[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]propyl]phenol?
2-[(1R)-1-[[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]propyl]phenol has a molecular weight of 325.33 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]amino]propyl]phenol is sourced from PubChem (CID 124592742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).