1-[4-(4,4-difluoropiperidin-1-yl)but-1-en-2-yl]-4-methylimidazole-2-carbaldehyde;ethane

C16H25F2N3O — CID 156730951

IUPAC1-[4-(4,4-difluoropiperidin-1-yl)but-1-en-2-yl]-4-methylimidazole-2-carbaldehyde;ethane
SMILESC=C(CCN1CCC(F)(F)CC1)n1cc(C)nc1C=O.CC
InChIInChI=1S/C14H19F2N3O.C2H6/c1-11-9-19(13(10-20)17-11)12(2)3-6-18-7-4-14(15,16)5-8-18;1-2/h9-10H,2-8H2,1H3;1-2H3
InChIKeyVJRRPUIWOPUDQF-UHFFFAOYSA-N
MW313.39 g/mol
LogP3.62
Rot. Bonds5

About 1-[4-(4,4-difluoropiperidin-1-yl)but-1-en-2-yl]-4-methylimidazole-2-carbaldehyde;ethane

1-[4-(4,4-difluoropiperidin-1-yl)but-1-en-2-yl]-4-methylimidazole-2-carbaldehyde;ethane (PubChem CID 156730951) has the molecular formula C16H25F2N3O and a molecular weight of 313.39 g/mol. Its IUPAC name is 1-[4-(4,4-difluoropiperidin-1-yl)but-1-en-2-yl]-4-methylimidazole-2-carbaldehyde;ethane.

Molecular Properties

Compound Name1-[4-(4,4-difluoropiperidin-1-yl)but-1-en-2-yl]-4-methylimidazole-2-carbaldehyde;ethane
PubChem CID156730951
Molecular FormulaC16H25F2N3O
Molecular Weight313.39 g/mol
Exact Mass313.20
IUPAC Name1-[4-(4,4-difluoropiperidin-1-yl)but-1-en-2-yl]-4-methylimidazole-2-carbaldehyde;ethane
SMILESC=C(CCN1CCC(F)(F)CC1)n1cc(C)nc1C=O.CC
InChIInChI=1S/C14H19F2N3O.C2H6/c1-11-9-19(13(10-20)17-11)12(2)3-6-18-7-4-14(15,16)5-8-18;1-2/h9-10H,2-8H2,1H3;1-2H3
InChIKeyVJRRPUIWOPUDQF-UHFFFAOYSA-N
XLogP3.62
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,4-difluoropiperidin-1-yl)but-1-en-2-yl]-4-methylimidazole-2-carbaldehyde;ethane?
The IUPAC name of 1-[4-(4,4-difluoropiperidin-1-yl)but-1-en-2-yl]-4-methylimidazole-2-carbaldehyde;ethane (CID 156730951) is 1-[4-(4,4-difluoropiperidin-1-yl)but-1-en-2-yl]-4-methylimidazole-2-carbaldehyde;ethane.
What is the SMILES notation for 1-[4-(4,4-difluoropiperidin-1-yl)but-1-en-2-yl]-4-methylimidazole-2-carbaldehyde;ethane?
The canonical SMILES for 1-[4-(4,4-difluoropiperidin-1-yl)but-1-en-2-yl]-4-methylimidazole-2-carbaldehyde;ethane is C=C(CCN1CCC(F)(F)CC1)n1cc(C)nc1C=O.CC.
What is the InChIKey of 1-[4-(4,4-difluoropiperidin-1-yl)but-1-en-2-yl]-4-methylimidazole-2-carbaldehyde;ethane?
The InChIKey is VJRRPUIWOPUDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O.C2H6/c1-11-9-19(13(10-20)17-11)12(2)3-6-18-7-4-14(15,16)5-8-18;1-2/h9-10H,2-8H2,1H3;1-2H3.
What are the key properties of 1-[4-(4,4-difluoropiperidin-1-yl)but-1-en-2-yl]-4-methylimidazole-2-carbaldehyde;ethane?
1-[4-(4,4-difluoropiperidin-1-yl)but-1-en-2-yl]-4-methylimidazole-2-carbaldehyde;ethane has a molecular weight of 313.39 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4-difluoropiperidin-1-yl)but-1-en-2-yl]-4-methylimidazole-2-carbaldehyde;ethane is sourced from PubChem (CID 156730951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).