3-[1-[4-(3,3-difluoropropyl)-3-methylphenyl]ethyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde

C19H22F2N2O — CID 137247955

IUPAC3-[1-[4-(3,3-difluoropropyl)-3-methylphenyl]ethyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde
SMILESCc1cc(C(C)/N=C/C2=C(C=O)NC=CC2)ccc1CCC(F)F
InChIInChI=1S/C19H22F2N2O/c1-13-10-16(6-5-15(13)7-8-19(20)21)14(2)23-11-17-4-3-9-22-18(17)12-24/h3,5-6,9-12,14,19,22H,4,7-8H2,1-2H3/b23-11+
InChIKeyCGSAXUPXMXPNPN-FOKLQQMPSA-N
MW332.39 g/mol
LogP4.28
Rot. Bonds7

About 3-[1-[4-(3,3-difluoropropyl)-3-methylphenyl]ethyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde

3-[1-[4-(3,3-difluoropropyl)-3-methylphenyl]ethyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde (PubChem CID 137247955) has the molecular formula C19H22F2N2O and a molecular weight of 332.39 g/mol. Its IUPAC name is 3-[1-[4-(3,3-difluoropropyl)-3-methylphenyl]ethyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde.

Molecular Properties

Compound Name3-[1-[4-(3,3-difluoropropyl)-3-methylphenyl]ethyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde
PubChem CID137247955
Molecular FormulaC19H22F2N2O
Molecular Weight332.39 g/mol
Exact Mass332.17
IUPAC Name3-[1-[4-(3,3-difluoropropyl)-3-methylphenyl]ethyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde
SMILESCc1cc(C(C)/N=C/C2=C(C=O)NC=CC2)ccc1CCC(F)F
InChIInChI=1S/C19H22F2N2O/c1-13-10-16(6-5-15(13)7-8-19(20)21)14(2)23-11-17-4-3-9-22-18(17)12-24/h3,5-6,9-12,14,19,22H,4,7-8H2,1-2H3/b23-11+
InChIKeyCGSAXUPXMXPNPN-FOKLQQMPSA-N
XLogP4.28
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(3,3-difluoropropyl)-3-methylphenyl]ethyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde?
The IUPAC name of 3-[1-[4-(3,3-difluoropropyl)-3-methylphenyl]ethyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde (CID 137247955) is 3-[1-[4-(3,3-difluoropropyl)-3-methylphenyl]ethyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde.
What is the SMILES notation for 3-[1-[4-(3,3-difluoropropyl)-3-methylphenyl]ethyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde?
The canonical SMILES for 3-[1-[4-(3,3-difluoropropyl)-3-methylphenyl]ethyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde is Cc1cc(C(C)/N=C/C2=C(C=O)NC=CC2)ccc1CCC(F)F.
What is the InChIKey of 3-[1-[4-(3,3-difluoropropyl)-3-methylphenyl]ethyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde?
The InChIKey is CGSAXUPXMXPNPN-FOKLQQMPSA-N. The full InChI is InChI=1S/C19H22F2N2O/c1-13-10-16(6-5-15(13)7-8-19(20)21)14(2)23-11-17-4-3-9-22-18(17)12-24/h3,5-6,9-12,14,19,22H,4,7-8H2,1-2H3/b23-11+.
What are the key properties of 3-[1-[4-(3,3-difluoropropyl)-3-methylphenyl]ethyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde?
3-[1-[4-(3,3-difluoropropyl)-3-methylphenyl]ethyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde has a molecular weight of 332.39 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(3,3-difluoropropyl)-3-methylphenyl]ethyliminomethyl]-1,4-dihydropyridine-2-carbaldehyde is sourced from PubChem (CID 137247955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).