4,4,4-trifluoro-N-(4-methoxybutan-2-yl)-3-methylbut-2-enamide

C10H16F3NO2 — CID 123456358

IUPAC4,4,4-trifluoro-N-(4-methoxybutan-2-yl)-3-methylbut-2-enamide
SMILESCOCCC(C)NC(=O)C=C(C)C(F)(F)F
InChIInChI=1S/C10H16F3NO2/c1-7(10(11,12)13)6-9(15)14-8(2)4-5-16-3/h6,8H,4-5H2,1-3H3,(H,14,15)
InChIKeyAPERFCAXUOAWEM-UHFFFAOYSA-N
MW239.24 g/mol
LogP2.04
Rot. Bonds5

About 4,4,4-trifluoro-N-(4-methoxybutan-2-yl)-3-methylbut-2-enamide

4,4,4-trifluoro-N-(4-methoxybutan-2-yl)-3-methylbut-2-enamide (PubChem CID 123456358) has the molecular formula C10H16F3NO2 and a molecular weight of 239.24 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(4-methoxybutan-2-yl)-3-methylbut-2-enamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(4-methoxybutan-2-yl)-3-methylbut-2-enamide
PubChem CID123456358
Molecular FormulaC10H16F3NO2
Molecular Weight239.24 g/mol
Exact Mass239.11
IUPAC Name4,4,4-trifluoro-N-(4-methoxybutan-2-yl)-3-methylbut-2-enamide
SMILESCOCCC(C)NC(=O)C=C(C)C(F)(F)F
InChIInChI=1S/C10H16F3NO2/c1-7(10(11,12)13)6-9(15)14-8(2)4-5-16-3/h6,8H,4-5H2,1-3H3,(H,14,15)
InChIKeyAPERFCAXUOAWEM-UHFFFAOYSA-N
XLogP2.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 52.04
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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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(4-methoxybutan-2-yl)-3-methylbut-2-enamide?
The IUPAC name of 4,4,4-trifluoro-N-(4-methoxybutan-2-yl)-3-methylbut-2-enamide (CID 123456358) is 4,4,4-trifluoro-N-(4-methoxybutan-2-yl)-3-methylbut-2-enamide.
What is the SMILES notation for 4,4,4-trifluoro-N-(4-methoxybutan-2-yl)-3-methylbut-2-enamide?
The canonical SMILES for 4,4,4-trifluoro-N-(4-methoxybutan-2-yl)-3-methylbut-2-enamide is COCCC(C)NC(=O)C=C(C)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-(4-methoxybutan-2-yl)-3-methylbut-2-enamide?
The InChIKey is APERFCAXUOAWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2/c1-7(10(11,12)13)6-9(15)14-8(2)4-5-16-3/h6,8H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 4,4,4-trifluoro-N-(4-methoxybutan-2-yl)-3-methylbut-2-enamide?
4,4,4-trifluoro-N-(4-methoxybutan-2-yl)-3-methylbut-2-enamide has a molecular weight of 239.24 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-(4-methoxybutan-2-yl)-3-methylbut-2-enamide is sourced from PubChem (CID 123456358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).