4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]benzaldehyde;ethane

C17H19F2NO — CID 172585763

IUPAC4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]benzaldehyde;ethane
SMILESC=C1CC=C(C(C)(F)F)N=C1c1ccc(C=O)cc1.CC
InChIInChI=1S/C15H13F2NO.C2H6/c1-10-3-8-13(15(2,16)17)18-14(10)12-6-4-11(9-19)5-7-12;1-2/h4-9H,1,3H2,2H3;1-2H3
InChIKeyQUDQABXJDJRNOX-UHFFFAOYSA-N
MW291.34 g/mol
LogP4.81
Rot. Bonds3

About 4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]benzaldehyde;ethane

4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]benzaldehyde;ethane (PubChem CID 172585763) has the molecular formula C17H19F2NO and a molecular weight of 291.34 g/mol. Its IUPAC name is 4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]benzaldehyde;ethane.

Molecular Properties

Compound Name4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]benzaldehyde;ethane
PubChem CID172585763
Molecular FormulaC17H19F2NO
Molecular Weight291.34 g/mol
Exact Mass291.14
IUPAC Name4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]benzaldehyde;ethane
SMILESC=C1CC=C(C(C)(F)F)N=C1c1ccc(C=O)cc1.CC
InChIInChI=1S/C15H13F2NO.C2H6/c1-10-3-8-13(15(2,16)17)18-14(10)12-6-4-11(9-19)5-7-12;1-2/h4-9H,1,3H2,2H3;1-2H3
InChIKeyQUDQABXJDJRNOX-UHFFFAOYSA-N
XLogP4.81
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]benzaldehyde;ethane?
The IUPAC name of 4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]benzaldehyde;ethane (CID 172585763) is 4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]benzaldehyde;ethane.
What is the SMILES notation for 4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]benzaldehyde;ethane?
The canonical SMILES for 4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]benzaldehyde;ethane is C=C1CC=C(C(C)(F)F)N=C1c1ccc(C=O)cc1.CC.
What is the InChIKey of 4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]benzaldehyde;ethane?
The InChIKey is QUDQABXJDJRNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO.C2H6/c1-10-3-8-13(15(2,16)17)18-14(10)12-6-4-11(9-19)5-7-12;1-2/h4-9H,1,3H2,2H3;1-2H3.
What are the key properties of 4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]benzaldehyde;ethane?
4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]benzaldehyde;ethane has a molecular weight of 291.34 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1,1-difluoroethyl)-3-methylidene-4H-pyridin-2-yl]benzaldehyde;ethane is sourced from PubChem (CID 172585763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).