(E)-N-(oxolan-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide

C16H18F3NO2 — CID 132965548

IUPAC(E)-N-(oxolan-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide
SMILESC/C(=C\C(=O)NCC1CCOC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H18F3NO2/c1-11(8-15(21)20-9-12-6-7-22-10-12)13-4-2-3-5-14(13)16(17,18)19/h2-5,8,12H,6-7,9-10H2,1H3,(H,20,21)/b11-8+
InChIKeyJJIWQTGRBGSXBH-DHZHZOJOSA-N
MW313.32 g/mol
LogP3.26
Rot. Bonds4

About (E)-N-(oxolan-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide

(E)-N-(oxolan-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide (PubChem CID 132965548) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is (E)-N-(oxolan-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-(oxolan-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide
PubChem CID132965548
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name(E)-N-(oxolan-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide
SMILESC/C(=C\C(=O)NCC1CCOC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H18F3NO2/c1-11(8-15(21)20-9-12-6-7-22-10-12)13-4-2-3-5-14(13)16(17,18)19/h2-5,8,12H,6-7,9-10H2,1H3,(H,20,21)/b11-8+
InChIKeyJJIWQTGRBGSXBH-DHZHZOJOSA-N
XLogP3.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-cyclopropyl-3-[2-(trifluoromethyl)phenyl]but-2-enamide
CID 67893783
1-(oxolan-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 60921002
N-(oxolan-3-ylmethyl)-2-(trifluoromethyl)aniline
CID 43191959
N-(3-methylsulfonylpropyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide
CID 71998741
N-(oxolan-3-ylmethyl)but-2-enamide
CID 112727361
N-[2-(oxan-4-ylsulfanyl)ethyl]-2-(trifluoromethyl)benzamide
CID 86265196
2-methyl-4-oxo-4-(oxolan-3-ylmethylamino)-2-phenylbutanoic acid
CID 60919544
1-[[(3R)-oxolan-3-yl]methyl]-3-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]urea
CID 95339702
1-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 125179623
2-(methylamino)-N-(oxolan-3-ylmethyl)pyridine-3-carboxamide
CID 62824934
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-[[(3S)-oxolan-3-yl]methyl]urea
CID 95323347
(E)-3-methyl-N-[[(3R)-oxan-3-yl]methyl]pent-2-enamide
CID 125144166

Frequently Asked Questions

What is the IUPAC name of (E)-N-(oxolan-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide?
The IUPAC name of (E)-N-(oxolan-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide (CID 132965548) is (E)-N-(oxolan-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide.
What is the SMILES notation for (E)-N-(oxolan-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide?
The canonical SMILES for (E)-N-(oxolan-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide is C/C(=C\C(=O)NCC1CCOC1)c1ccccc1C(F)(F)F.
What is the InChIKey of (E)-N-(oxolan-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide?
The InChIKey is JJIWQTGRBGSXBH-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H18F3NO2/c1-11(8-15(21)20-9-12-6-7-22-10-12)13-4-2-3-5-14(13)16(17,18)19/h2-5,8,12H,6-7,9-10H2,1H3,(H,20,21)/b11-8+.
What are the key properties of (E)-N-(oxolan-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide?
(E)-N-(oxolan-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide has a molecular weight of 313.32 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(oxolan-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide is sourced from PubChem (CID 132965548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).