(2S)-1-benzhydryloxy-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-ol

C25H26F3NO2 — CID 2116069

IUPAC(2S)-1-benzhydryloxy-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-ol
SMILESO[C@@H](CNCCc1ccc(C(F)(F)F)cc1)COC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26F3NO2/c26-25(27,28)22-13-11-19(12-14-22)15-16-29-17-23(30)18-31-24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23-24,29-30H,15-18H2/t23-/m0/s1
InChIKeyPUANSOTUBGWNQQ-QHCPKHFHSA-N
MW429.48 g/mol
LogP5.00
Rot. Bonds10

About (2S)-1-benzhydryloxy-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-ol

(2S)-1-benzhydryloxy-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-ol (PubChem CID 2116069) has the molecular formula C25H26F3NO2 and a molecular weight of 429.48 g/mol. Its IUPAC name is (2S)-1-benzhydryloxy-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-benzhydryloxy-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-ol
PubChem CID2116069
Molecular FormulaC25H26F3NO2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC Name(2S)-1-benzhydryloxy-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-ol
SMILESO[C@@H](CNCCc1ccc(C(F)(F)F)cc1)COC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26F3NO2/c26-25(27,28)22-13-11-19(12-14-22)15-16-29-17-23(30)18-31-24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23-24,29-30H,15-18H2/t23-/m0/s1
InChIKeyPUANSOTUBGWNQQ-QHCPKHFHSA-N
XLogP5.00
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-naphthalen-2-yloxy-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-ol
CID 2478160
1-[(2-methylpropan-2-yl)oxy]-3-(2-phenylethylamino)propan-2-ol
CID 60634058
N-benzyl-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 24754485
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
(2S)-1-(2-phenylethylamino)-3-phenylmethoxypropan-2-ol
CID 93381144
1-[2-(4-fluorophenyl)ethylamino]-3-propan-2-yloxypropan-2-ol
CID 60632265
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 12541329
(2S)-1-(butylamino)-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol
CID 2124057
benzhydryl 4-(trifluoromethyl)benzoate
CID 132819939
(1R,2R)-1,2-diphenyl-2-[[4-(trifluoromethyl)phenyl]methoxy]ethanol
CID 12060228
2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid
CID 15714008
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid
CID 12541330

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzhydryloxy-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-ol?
The IUPAC name of (2S)-1-benzhydryloxy-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-ol (CID 2116069) is (2S)-1-benzhydryloxy-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-benzhydryloxy-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-ol?
The canonical SMILES for (2S)-1-benzhydryloxy-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-ol is O[C@@H](CNCCc1ccc(C(F)(F)F)cc1)COC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-1-benzhydryloxy-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-ol?
The InChIKey is PUANSOTUBGWNQQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26F3NO2/c26-25(27,28)22-13-11-19(12-14-22)15-16-29-17-23(30)18-31-24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23-24,29-30H,15-18H2/t23-/m0/s1.
What are the key properties of (2S)-1-benzhydryloxy-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-ol?
(2S)-1-benzhydryloxy-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-ol has a molecular weight of 429.48 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzhydryloxy-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-ol is sourced from PubChem (CID 2116069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).