2-fluoro-3-methyl-N-(2-methylpropyl)but-2-enamide

C9H16FNO — CID 131067332

IUPAC2-fluoro-3-methyl-N-(2-methylpropyl)but-2-enamide
SMILESCC(C)=C(F)C(=O)NCC(C)C
InChIInChI=1S/C9H16FNO/c1-6(2)5-11-9(12)8(10)7(3)4/h6H,5H2,1-4H3,(H,11,12)
InChIKeyHPOYDVSTGMVUHT-UHFFFAOYSA-N
MW173.23 g/mol
LogP2.02
Rot. Bonds3

About 2-fluoro-3-methyl-N-(2-methylpropyl)but-2-enamide

2-fluoro-3-methyl-N-(2-methylpropyl)but-2-enamide (PubChem CID 131067332) has the molecular formula C9H16FNO and a molecular weight of 173.23 g/mol. Its IUPAC name is 2-fluoro-3-methyl-N-(2-methylpropyl)but-2-enamide.

Molecular Properties

Compound Name2-fluoro-3-methyl-N-(2-methylpropyl)but-2-enamide
PubChem CID131067332
Molecular FormulaC9H16FNO
Molecular Weight173.23 g/mol
Exact Mass173.12
IUPAC Name2-fluoro-3-methyl-N-(2-methylpropyl)but-2-enamide
SMILESCC(C)=C(F)C(=O)NCC(C)C
InChIInChI=1S/C9H16FNO/c1-6(2)5-11-9(12)8(10)7(3)4/h6H,5H2,1-4H3,(H,11,12)
InChIKeyHPOYDVSTGMVUHT-UHFFFAOYSA-N
XLogP2.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.23
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-fluoro-3-methyl-N-(2-methylpropyl)but-2-enamide?
The IUPAC name of 2-fluoro-3-methyl-N-(2-methylpropyl)but-2-enamide (CID 131067332) is 2-fluoro-3-methyl-N-(2-methylpropyl)but-2-enamide.
What is the SMILES notation for 2-fluoro-3-methyl-N-(2-methylpropyl)but-2-enamide?
The canonical SMILES for 2-fluoro-3-methyl-N-(2-methylpropyl)but-2-enamide is CC(C)=C(F)C(=O)NCC(C)C.
What is the InChIKey of 2-fluoro-3-methyl-N-(2-methylpropyl)but-2-enamide?
The InChIKey is HPOYDVSTGMVUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO/c1-6(2)5-11-9(12)8(10)7(3)4/h6H,5H2,1-4H3,(H,11,12).
What are the key properties of 2-fluoro-3-methyl-N-(2-methylpropyl)but-2-enamide?
2-fluoro-3-methyl-N-(2-methylpropyl)but-2-enamide has a molecular weight of 173.23 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-N-(2-methylpropyl)but-2-enamide is sourced from PubChem (CID 131067332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).