(2S)-1-phenoxy-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol

C16H19F3N4O2 — CID 7176596

IUPAC(2S)-1-phenoxy-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol
SMILESO[C@@H](CNCCNc1nccc(C(F)(F)F)n1)COc1ccccc1
InChIInChI=1S/C16H19F3N4O2/c17-16(18,19)14-6-7-21-15(23-14)22-9-8-20-10-12(24)11-25-13-4-2-1-3-5-13/h1-7,12,20,24H,8-11H2,(H,21,22,23)/t12-/m0/s1
InChIKeyPZHCGJOSUKUWJI-LBPRGKRZSA-N
MW356.35 g/mol
LogP1.94
Rot. Bonds9

About (2S)-1-phenoxy-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol

(2S)-1-phenoxy-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol (PubChem CID 7176596) has the molecular formula C16H19F3N4O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is (2S)-1-phenoxy-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-phenoxy-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol
PubChem CID7176596
Molecular FormulaC16H19F3N4O2
Molecular Weight356.35 g/mol
Exact Mass356.15
IUPAC Name(2S)-1-phenoxy-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol
SMILESO[C@@H](CNCCNc1nccc(C(F)(F)F)n1)COc1ccccc1
InChIInChI=1S/C16H19F3N4O2/c17-16(18,19)14-6-7-21-15(23-14)22-9-8-20-10-12(24)11-25-13-4-2-1-3-5-13/h1-7,12,20,24H,8-11H2,(H,21,22,23)/t12-/m0/s1
InChIKeyPZHCGJOSUKUWJI-LBPRGKRZSA-N
XLogP1.94
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-phenoxy-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol?
The IUPAC name of (2S)-1-phenoxy-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol (CID 7176596) is (2S)-1-phenoxy-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-phenoxy-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol?
The canonical SMILES for (2S)-1-phenoxy-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol is O[C@@H](CNCCNc1nccc(C(F)(F)F)n1)COc1ccccc1.
What is the InChIKey of (2S)-1-phenoxy-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol?
The InChIKey is PZHCGJOSUKUWJI-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19F3N4O2/c17-16(18,19)14-6-7-21-15(23-14)22-9-8-20-10-12(24)11-25-13-4-2-1-3-5-13/h1-7,12,20,24H,8-11H2,(H,21,22,23)/t12-/m0/s1.
What are the key properties of (2S)-1-phenoxy-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol?
(2S)-1-phenoxy-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol has a molecular weight of 356.35 g/mol, XLogP of 1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-phenoxy-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]propan-2-ol is sourced from PubChem (CID 7176596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).