(E)-N-(1,1-difluoro-2-methylpropan-2-yl)but-2-enamide

C8H13F2NO — CID 131246205

IUPAC(E)-N-(1,1-difluoro-2-methylpropan-2-yl)but-2-enamide
SMILESC/C=C/C(=O)NC(C)(C)C(F)F
InChIInChI=1S/C8H13F2NO/c1-4-5-6(12)11-8(2,3)7(9)10/h4-5,7H,1-3H3,(H,11,12)/b5-4+
InChIKeyBQGVOABRYKQNSS-SNAWJCMRSA-N
MW177.19 g/mol
LogP1.72
Rot. Bonds3

About (E)-N-(1,1-difluoro-2-methylpropan-2-yl)but-2-enamide

(E)-N-(1,1-difluoro-2-methylpropan-2-yl)but-2-enamide (PubChem CID 131246205) has the molecular formula C8H13F2NO and a molecular weight of 177.19 g/mol. Its IUPAC name is (E)-N-(1,1-difluoro-2-methylpropan-2-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,1-difluoro-2-methylpropan-2-yl)but-2-enamide
PubChem CID131246205
Molecular FormulaC8H13F2NO
Molecular Weight177.19 g/mol
Exact Mass177.10
IUPAC Name(E)-N-(1,1-difluoro-2-methylpropan-2-yl)but-2-enamide
SMILESC/C=C/C(=O)NC(C)(C)C(F)F
InChIInChI=1S/C8H13F2NO/c1-4-5-6(12)11-8(2,3)7(9)10/h4-5,7H,1-3H3,(H,11,12)/b5-4+
InChIKeyBQGVOABRYKQNSS-SNAWJCMRSA-N
XLogP1.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.19
LogP ≤ 51.72
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 (E)-N-(1,1-difluoro-2-methylpropan-2-yl)but-2-enamide?
The IUPAC name of (E)-N-(1,1-difluoro-2-methylpropan-2-yl)but-2-enamide (CID 131246205) is (E)-N-(1,1-difluoro-2-methylpropan-2-yl)but-2-enamide.
What is the SMILES notation for (E)-N-(1,1-difluoro-2-methylpropan-2-yl)but-2-enamide?
The canonical SMILES for (E)-N-(1,1-difluoro-2-methylpropan-2-yl)but-2-enamide is C/C=C/C(=O)NC(C)(C)C(F)F.
What is the InChIKey of (E)-N-(1,1-difluoro-2-methylpropan-2-yl)but-2-enamide?
The InChIKey is BQGVOABRYKQNSS-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H13F2NO/c1-4-5-6(12)11-8(2,3)7(9)10/h4-5,7H,1-3H3,(H,11,12)/b5-4+.
What are the key properties of (E)-N-(1,1-difluoro-2-methylpropan-2-yl)but-2-enamide?
(E)-N-(1,1-difluoro-2-methylpropan-2-yl)but-2-enamide has a molecular weight of 177.19 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,1-difluoro-2-methylpropan-2-yl)but-2-enamide is sourced from PubChem (CID 131246205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).