2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]-N-propan-2-ylpent-4-enamide

C15H21F2NO2 — CID 170555197

IUPAC2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]-N-propan-2-ylpent-4-enamide
SMILESC=C(CC(F)(F)C(=O)NC(C)C)[C@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C15H21F2NO2/c1-9(2)18-14(20)15(16,17)8-11(4)12-6-5-10(3)13(19)7-12/h5,9,12H,4,6-8H2,1-3H3,(H,18,20)/t12-/m0/s1
InChIKeyAOMXBYYGBHEWDO-LBPRGKRZSA-N
MW285.33 g/mol
LogP3.02
Rot. Bonds5

About 2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]-N-propan-2-ylpent-4-enamide

2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]-N-propan-2-ylpent-4-enamide (PubChem CID 170555197) has the molecular formula C15H21F2NO2 and a molecular weight of 285.33 g/mol. Its IUPAC name is 2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]-N-propan-2-ylpent-4-enamide.

Molecular Properties

Compound Name2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]-N-propan-2-ylpent-4-enamide
PubChem CID170555197
Molecular FormulaC15H21F2NO2
Molecular Weight285.33 g/mol
Exact Mass285.15
IUPAC Name2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]-N-propan-2-ylpent-4-enamide
SMILESC=C(CC(F)(F)C(=O)NC(C)C)[C@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C15H21F2NO2/c1-9(2)18-14(20)15(16,17)8-11(4)12-6-5-10(3)13(19)7-12/h5,9,12H,4,6-8H2,1-3H3,(H,18,20)/t12-/m0/s1
InChIKeyAOMXBYYGBHEWDO-LBPRGKRZSA-N
XLogP3.02
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]-N-propan-2-ylpent-4-enamide?
The IUPAC name of 2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]-N-propan-2-ylpent-4-enamide (CID 170555197) is 2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]-N-propan-2-ylpent-4-enamide.
What is the SMILES notation for 2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]-N-propan-2-ylpent-4-enamide?
The canonical SMILES for 2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]-N-propan-2-ylpent-4-enamide is C=C(CC(F)(F)C(=O)NC(C)C)[C@H]1CC=C(C)C(=O)C1.
What is the InChIKey of 2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]-N-propan-2-ylpent-4-enamide?
The InChIKey is AOMXBYYGBHEWDO-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21F2NO2/c1-9(2)18-14(20)15(16,17)8-11(4)12-6-5-10(3)13(19)7-12/h5,9,12H,4,6-8H2,1-3H3,(H,18,20)/t12-/m0/s1.
What are the key properties of 2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]-N-propan-2-ylpent-4-enamide?
2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]-N-propan-2-ylpent-4-enamide has a molecular weight of 285.33 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]-N-propan-2-ylpent-4-enamide is sourced from PubChem (CID 170555197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).