(5E)-3-benzyl-5-but-3-yn-2-ylidene-2-(trifluoromethyl)-1,3-oxazolidine

C15H14F3NO — CID 162411825

IUPAC(5E)-3-benzyl-5-but-3-yn-2-ylidene-2-(trifluoromethyl)-1,3-oxazolidine
SMILESC#C/C(C)=C1\CN(Cc2ccccc2)C(C(F)(F)F)O1
InChIInChI=1S/C15H14F3NO/c1-3-11(2)13-10-19(14(20-13)15(16,17)18)9-12-7-5-4-6-8-12/h1,4-8,14H,9-10H2,2H3/b13-11+
InChIKeyFMBAHSHOTQIQKZ-ACCUITESSA-N
MW281.28 g/mol
LogP3.31
Rot. Bonds2

About (5E)-3-benzyl-5-but-3-yn-2-ylidene-2-(trifluoromethyl)-1,3-oxazolidine

(5E)-3-benzyl-5-but-3-yn-2-ylidene-2-(trifluoromethyl)-1,3-oxazolidine (PubChem CID 162411825) has the molecular formula C15H14F3NO and a molecular weight of 281.28 g/mol. Its IUPAC name is (5E)-3-benzyl-5-but-3-yn-2-ylidene-2-(trifluoromethyl)-1,3-oxazolidine.

Molecular Properties

Compound Name(5E)-3-benzyl-5-but-3-yn-2-ylidene-2-(trifluoromethyl)-1,3-oxazolidine
PubChem CID162411825
Molecular FormulaC15H14F3NO
Molecular Weight281.28 g/mol
Exact Mass281.10
IUPAC Name(5E)-3-benzyl-5-but-3-yn-2-ylidene-2-(trifluoromethyl)-1,3-oxazolidine
SMILESC#C/C(C)=C1\CN(Cc2ccccc2)C(C(F)(F)F)O1
InChIInChI=1S/C15H14F3NO/c1-3-11(2)13-10-19(14(20-13)15(16,17)18)9-12-7-5-4-6-8-12/h1,4-8,14H,9-10H2,2H3/b13-11+
InChIKeyFMBAHSHOTQIQKZ-ACCUITESSA-N
XLogP3.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,5Z)-3-benzyl-5-[1-(4-chlorophenyl)ethylidene]-2-(trifluoromethyl)-1,3-oxazolidine
CID 155929872
2-(1-benzylaziridin-2-yl)-1,1,1-trifluoropropan-2-ol
CID 102132655
2-(1-benzylpiperidin-2-yl)-1,1,1-trifluoropropan-2-ol
CID 83982308
ethyl (3R,5S)-1-benzyl-5-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 71537980
1-benzyl-N-methylazetidin-2-amine
CID 57429452
(2S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 175883801
(2R,3R)-1-benzyl-3-fluoro-2-methylpyrrolidine
CID 126557725
(2S,3R)-1-benzyl-3-fluoro-2-methylpyrrolidine
CID 126524305
methyl (2S,4S)-4-acetyl-1-benzylpyrrolidine-2-carboxylate
CID 129390617
N-(1-benzyl-5-methylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide
CID 130914121
4-[1-benzyl-4-(trifluoromethyl)-2,5-dihydropyrrol-2-yl]benzonitrile
CID 141473816
(5R,6S)-1-benzyl-5,6-dimethylpiperidin-3-one
CID 124709041

Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-5-but-3-yn-2-ylidene-2-(trifluoromethyl)-1,3-oxazolidine?
The IUPAC name of (5E)-3-benzyl-5-but-3-yn-2-ylidene-2-(trifluoromethyl)-1,3-oxazolidine (CID 162411825) is (5E)-3-benzyl-5-but-3-yn-2-ylidene-2-(trifluoromethyl)-1,3-oxazolidine.
What is the SMILES notation for (5E)-3-benzyl-5-but-3-yn-2-ylidene-2-(trifluoromethyl)-1,3-oxazolidine?
The canonical SMILES for (5E)-3-benzyl-5-but-3-yn-2-ylidene-2-(trifluoromethyl)-1,3-oxazolidine is C#C/C(C)=C1\CN(Cc2ccccc2)C(C(F)(F)F)O1.
What is the InChIKey of (5E)-3-benzyl-5-but-3-yn-2-ylidene-2-(trifluoromethyl)-1,3-oxazolidine?
The InChIKey is FMBAHSHOTQIQKZ-ACCUITESSA-N. The full InChI is InChI=1S/C15H14F3NO/c1-3-11(2)13-10-19(14(20-13)15(16,17)18)9-12-7-5-4-6-8-12/h1,4-8,14H,9-10H2,2H3/b13-11+.
What are the key properties of (5E)-3-benzyl-5-but-3-yn-2-ylidene-2-(trifluoromethyl)-1,3-oxazolidine?
(5E)-3-benzyl-5-but-3-yn-2-ylidene-2-(trifluoromethyl)-1,3-oxazolidine has a molecular weight of 281.28 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-5-but-3-yn-2-ylidene-2-(trifluoromethyl)-1,3-oxazolidine is sourced from PubChem (CID 162411825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).