3-[[3-(1,1-difluoroethyl)phenyl]methyliminomethyl]-N-methyl-2-pent-1-enyl-1,4-dihydropyridin-4-amine

C21H27F2N3 — CID 137247932

IUPAC3-[[3-(1,1-difluoroethyl)phenyl]methyliminomethyl]-N-methyl-2-pent-1-enyl-1,4-dihydropyridin-4-amine
SMILESCCCC=CC1=C(/C=N/Cc2cccc(C(C)(F)F)c2)C(NC)C=CN1
InChIInChI=1S/C21H27F2N3/c1-4-5-6-10-20-18(19(24-3)11-12-26-20)15-25-14-16-8-7-9-17(13-16)21(2,22)23/h6-13,15,19,24,26H,4-5,14H2,1-3H3/b10-6?,25-15+
InChIKeyUVETZQZLSWFOOA-VGRLFNMUSA-N
MW359.46 g/mol
LogP4.68
Rot. Bonds8

About 3-[[3-(1,1-difluoroethyl)phenyl]methyliminomethyl]-N-methyl-2-pent-1-enyl-1,4-dihydropyridin-4-amine

3-[[3-(1,1-difluoroethyl)phenyl]methyliminomethyl]-N-methyl-2-pent-1-enyl-1,4-dihydropyridin-4-amine (PubChem CID 137247932) has the molecular formula C21H27F2N3 and a molecular weight of 359.46 g/mol. Its IUPAC name is 3-[[3-(1,1-difluoroethyl)phenyl]methyliminomethyl]-N-methyl-2-pent-1-enyl-1,4-dihydropyridin-4-amine.

Molecular Properties

Compound Name3-[[3-(1,1-difluoroethyl)phenyl]methyliminomethyl]-N-methyl-2-pent-1-enyl-1,4-dihydropyridin-4-amine
PubChem CID137247932
Molecular FormulaC21H27F2N3
Molecular Weight359.46 g/mol
Exact Mass359.22
IUPAC Name3-[[3-(1,1-difluoroethyl)phenyl]methyliminomethyl]-N-methyl-2-pent-1-enyl-1,4-dihydropyridin-4-amine
SMILESCCCC=CC1=C(/C=N/Cc2cccc(C(C)(F)F)c2)C(NC)C=CN1
InChIInChI=1S/C21H27F2N3/c1-4-5-6-10-20-18(19(24-3)11-12-26-20)15-25-14-16-8-7-9-17(13-16)21(2,22)23/h6-13,15,19,24,26H,4-5,14H2,1-3H3/b10-6?,25-15+
InChIKeyUVETZQZLSWFOOA-VGRLFNMUSA-N
XLogP4.68
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,1-difluoroethyl)phenyl]methyliminomethyl]-N-methyl-2-pent-1-enyl-1,4-dihydropyridin-4-amine?
The IUPAC name of 3-[[3-(1,1-difluoroethyl)phenyl]methyliminomethyl]-N-methyl-2-pent-1-enyl-1,4-dihydropyridin-4-amine (CID 137247932) is 3-[[3-(1,1-difluoroethyl)phenyl]methyliminomethyl]-N-methyl-2-pent-1-enyl-1,4-dihydropyridin-4-amine.
What is the SMILES notation for 3-[[3-(1,1-difluoroethyl)phenyl]methyliminomethyl]-N-methyl-2-pent-1-enyl-1,4-dihydropyridin-4-amine?
The canonical SMILES for 3-[[3-(1,1-difluoroethyl)phenyl]methyliminomethyl]-N-methyl-2-pent-1-enyl-1,4-dihydropyridin-4-amine is CCCC=CC1=C(/C=N/Cc2cccc(C(C)(F)F)c2)C(NC)C=CN1.
What is the InChIKey of 3-[[3-(1,1-difluoroethyl)phenyl]methyliminomethyl]-N-methyl-2-pent-1-enyl-1,4-dihydropyridin-4-amine?
The InChIKey is UVETZQZLSWFOOA-VGRLFNMUSA-N. The full InChI is InChI=1S/C21H27F2N3/c1-4-5-6-10-20-18(19(24-3)11-12-26-20)15-25-14-16-8-7-9-17(13-16)21(2,22)23/h6-13,15,19,24,26H,4-5,14H2,1-3H3/b10-6?,25-15+.
What are the key properties of 3-[[3-(1,1-difluoroethyl)phenyl]methyliminomethyl]-N-methyl-2-pent-1-enyl-1,4-dihydropyridin-4-amine?
3-[[3-(1,1-difluoroethyl)phenyl]methyliminomethyl]-N-methyl-2-pent-1-enyl-1,4-dihydropyridin-4-amine has a molecular weight of 359.46 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,1-difluoroethyl)phenyl]methyliminomethyl]-N-methyl-2-pent-1-enyl-1,4-dihydropyridin-4-amine is sourced from PubChem (CID 137247932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).