(2S,3R)-N-benzyl-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-amine

C20H20F3NO — CID 102287817

IUPAC(2S,3R)-N-benzyl-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-amine
SMILESC[C@H](OCc1ccccc1)[C@@H](C#CC(F)(F)F)NCc1ccccc1
InChIInChI=1S/C20H20F3NO/c1-16(25-15-18-10-6-3-7-11-18)19(12-13-20(21,22)23)24-14-17-8-4-2-5-9-17/h2-11,16,19,24H,14-15H2,1H3/t16-,19+/m0/s1
InChIKeyOHFFOCVGALLICB-QFBILLFUSA-N
MW347.38 g/mol
LogP4.32
Rot. Bonds7

About (2S,3R)-N-benzyl-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-amine

(2S,3R)-N-benzyl-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-amine (PubChem CID 102287817) has the molecular formula C20H20F3NO and a molecular weight of 347.38 g/mol. Its IUPAC name is (2S,3R)-N-benzyl-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-amine.

Molecular Properties

Compound Name(2S,3R)-N-benzyl-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-amine
PubChem CID102287817
Molecular FormulaC20H20F3NO
Molecular Weight347.38 g/mol
Exact Mass347.15
IUPAC Name(2S,3R)-N-benzyl-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-amine
SMILESC[C@H](OCc1ccccc1)[C@@H](C#CC(F)(F)F)NCc1ccccc1
InChIInChI=1S/C20H20F3NO/c1-16(25-15-18-10-6-3-7-11-18)19(12-13-20(21,22)23)24-14-17-8-4-2-5-9-17/h2-11,16,19,24H,14-15H2,1H3/t16-,19+/m0/s1
InChIKeyOHFFOCVGALLICB-QFBILLFUSA-N
XLogP4.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-benzyl-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-amine?
The IUPAC name of (2S,3R)-N-benzyl-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-amine (CID 102287817) is (2S,3R)-N-benzyl-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-amine.
What is the SMILES notation for (2S,3R)-N-benzyl-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-amine?
The canonical SMILES for (2S,3R)-N-benzyl-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-amine is C[C@H](OCc1ccccc1)[C@@H](C#CC(F)(F)F)NCc1ccccc1.
What is the InChIKey of (2S,3R)-N-benzyl-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-amine?
The InChIKey is OHFFOCVGALLICB-QFBILLFUSA-N. The full InChI is InChI=1S/C20H20F3NO/c1-16(25-15-18-10-6-3-7-11-18)19(12-13-20(21,22)23)24-14-17-8-4-2-5-9-17/h2-11,16,19,24H,14-15H2,1H3/t16-,19+/m0/s1.
What are the key properties of (2S,3R)-N-benzyl-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-amine?
(2S,3R)-N-benzyl-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-amine has a molecular weight of 347.38 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-benzyl-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-amine is sourced from PubChem (CID 102287817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).