2-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)but-2-enamide

C9H8F9NO — CID 154246864

IUPAC2-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)but-2-enamide
SMILESCC=C(C)C(=O)NC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F9NO/c1-3-4(2)5(20)19-9(17,18)7(12,13)6(10,11)8(14,15)16/h3H,1-2H3,(H,19,20)
InChIKeyKBOBONSEGOVGQV-UHFFFAOYSA-N
MW317.15 g/mol
LogP3.49
Rot. Bonds4

About 2-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)but-2-enamide

2-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)but-2-enamide (PubChem CID 154246864) has the molecular formula C9H8F9NO and a molecular weight of 317.15 g/mol. Its IUPAC name is 2-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)but-2-enamide.

Molecular Properties

Compound Name2-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)but-2-enamide
PubChem CID154246864
Molecular FormulaC9H8F9NO
Molecular Weight317.15 g/mol
Exact Mass317.05
IUPAC Name2-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)but-2-enamide
SMILESCC=C(C)C(=O)NC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F9NO/c1-3-4(2)5(20)19-9(17,18)7(12,13)6(10,11)8(14,15)16/h3H,1-2H3,(H,19,20)
InChIKeyKBOBONSEGOVGQV-UHFFFAOYSA-N
XLogP3.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)but-2-enamide?
The IUPAC name of 2-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)but-2-enamide (CID 154246864) is 2-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)but-2-enamide.
What is the SMILES notation for 2-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)but-2-enamide?
The canonical SMILES for 2-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)but-2-enamide is CC=C(C)C(=O)NC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)but-2-enamide?
The InChIKey is KBOBONSEGOVGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F9NO/c1-3-4(2)5(20)19-9(17,18)7(12,13)6(10,11)8(14,15)16/h3H,1-2H3,(H,19,20).
What are the key properties of 2-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)but-2-enamide?
2-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)but-2-enamide has a molecular weight of 317.15 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)but-2-enamide is sourced from PubChem (CID 154246864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).