1-[5-(3,3-difluorobutyl)-2,3-dihydropyridin-2-yl]-N-[1-[3-(1-fluoroethyl)phenyl]ethenyl]ethanamine

C21H27F3N2 — CID 88998043

IUPAC1-[5-(3,3-difluorobutyl)-2,3-dihydropyridin-2-yl]-N-[1-[3-(1-fluoroethyl)phenyl]ethenyl]ethanamine
SMILESC=C(NC(C)C1CC=C(CCC(C)(F)F)C=N1)c1cccc(C(C)F)c1
InChIInChI=1S/C21H27F3N2/c1-14(22)18-6-5-7-19(12-18)15(2)26-16(3)20-9-8-17(13-25-20)10-11-21(4,23)24/h5-8,12-14,16,20,26H,2,9-11H2,1,3-4H3
InChIKeyPPLSFXVCCRZDOA-UHFFFAOYSA-N
MW364.46 g/mol
LogP5.87
Rot. Bonds8

About 1-[5-(3,3-difluorobutyl)-2,3-dihydropyridin-2-yl]-N-[1-[3-(1-fluoroethyl)phenyl]ethenyl]ethanamine

1-[5-(3,3-difluorobutyl)-2,3-dihydropyridin-2-yl]-N-[1-[3-(1-fluoroethyl)phenyl]ethenyl]ethanamine (PubChem CID 88998043) has the molecular formula C21H27F3N2 and a molecular weight of 364.46 g/mol. Its IUPAC name is 1-[5-(3,3-difluorobutyl)-2,3-dihydropyridin-2-yl]-N-[1-[3-(1-fluoroethyl)phenyl]ethenyl]ethanamine.

Molecular Properties

Compound Name1-[5-(3,3-difluorobutyl)-2,3-dihydropyridin-2-yl]-N-[1-[3-(1-fluoroethyl)phenyl]ethenyl]ethanamine
PubChem CID88998043
Molecular FormulaC21H27F3N2
Molecular Weight364.46 g/mol
Exact Mass364.21
IUPAC Name1-[5-(3,3-difluorobutyl)-2,3-dihydropyridin-2-yl]-N-[1-[3-(1-fluoroethyl)phenyl]ethenyl]ethanamine
SMILESC=C(NC(C)C1CC=C(CCC(C)(F)F)C=N1)c1cccc(C(C)F)c1
InChIInChI=1S/C21H27F3N2/c1-14(22)18-6-5-7-19(12-18)15(2)26-16(3)20-9-8-17(13-25-20)10-11-21(4,23)24/h5-8,12-14,16,20,26H,2,9-11H2,1,3-4H3
InChIKeyPPLSFXVCCRZDOA-UHFFFAOYSA-N
XLogP5.87
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.46
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,3-difluorobutyl)-2,3-dihydropyridin-2-yl]-N-[1-[3-(1-fluoroethyl)phenyl]ethenyl]ethanamine?
The IUPAC name of 1-[5-(3,3-difluorobutyl)-2,3-dihydropyridin-2-yl]-N-[1-[3-(1-fluoroethyl)phenyl]ethenyl]ethanamine (CID 88998043) is 1-[5-(3,3-difluorobutyl)-2,3-dihydropyridin-2-yl]-N-[1-[3-(1-fluoroethyl)phenyl]ethenyl]ethanamine.
What is the SMILES notation for 1-[5-(3,3-difluorobutyl)-2,3-dihydropyridin-2-yl]-N-[1-[3-(1-fluoroethyl)phenyl]ethenyl]ethanamine?
The canonical SMILES for 1-[5-(3,3-difluorobutyl)-2,3-dihydropyridin-2-yl]-N-[1-[3-(1-fluoroethyl)phenyl]ethenyl]ethanamine is C=C(NC(C)C1CC=C(CCC(C)(F)F)C=N1)c1cccc(C(C)F)c1.
What is the InChIKey of 1-[5-(3,3-difluorobutyl)-2,3-dihydropyridin-2-yl]-N-[1-[3-(1-fluoroethyl)phenyl]ethenyl]ethanamine?
The InChIKey is PPLSFXVCCRZDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2/c1-14(22)18-6-5-7-19(12-18)15(2)26-16(3)20-9-8-17(13-25-20)10-11-21(4,23)24/h5-8,12-14,16,20,26H,2,9-11H2,1,3-4H3.
What are the key properties of 1-[5-(3,3-difluorobutyl)-2,3-dihydropyridin-2-yl]-N-[1-[3-(1-fluoroethyl)phenyl]ethenyl]ethanamine?
1-[5-(3,3-difluorobutyl)-2,3-dihydropyridin-2-yl]-N-[1-[3-(1-fluoroethyl)phenyl]ethenyl]ethanamine has a molecular weight of 364.46 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,3-difluorobutyl)-2,3-dihydropyridin-2-yl]-N-[1-[3-(1-fluoroethyl)phenyl]ethenyl]ethanamine is sourced from PubChem (CID 88998043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).