2,2-difluoro-N-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pentan-3-imine;(2S)-2-methyl-1-[1-(2-methylpyrazol-3-yl)ethenyl]piperidine

C28H38F2N4 — CID 145023888

IUPAC2,2-difluoro-N-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pentan-3-imine;(2S)-2-methyl-1-[1-(2-methylpyrazol-3-yl)ethenyl]piperidine
SMILESC=C(C)c1ccc(C(=C)/N=C(\CC)C(C)(F)F)cc1.C=C(c1ccnn1C)N1CCCC[C@@H]1C
InChIInChI=1S/C16H19F2N.C12H19N3/c1-6-15(16(5,17)18)19-12(4)14-9-7-13(8-10-14)11(2)3;1-10-6-4-5-9-15(10)11(2)12-7-8-13-14(12)3/h7-10H,2,4,6H2,1,3,5H3;7-8,10H,2,4-6,9H2,1,3H3/b19-15+;/t;10-/m.0/s1
InChIKeyDFDWTDSVFFOOHZ-CPAKATJPSA-N
MW468.64 g/mol
LogP7.46
Rot. Bonds7

About 2,2-difluoro-N-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pentan-3-imine;(2S)-2-methyl-1-[1-(2-methylpyrazol-3-yl)ethenyl]piperidine

2,2-difluoro-N-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pentan-3-imine;(2S)-2-methyl-1-[1-(2-methylpyrazol-3-yl)ethenyl]piperidine (PubChem CID 145023888) has the molecular formula C28H38F2N4 and a molecular weight of 468.64 g/mol. Its IUPAC name is 2,2-difluoro-N-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pentan-3-imine;(2S)-2-methyl-1-[1-(2-methylpyrazol-3-yl)ethenyl]piperidine.

Molecular Properties

Compound Name2,2-difluoro-N-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pentan-3-imine;(2S)-2-methyl-1-[1-(2-methylpyrazol-3-yl)ethenyl]piperidine
PubChem CID145023888
Molecular FormulaC28H38F2N4
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC Name2,2-difluoro-N-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pentan-3-imine;(2S)-2-methyl-1-[1-(2-methylpyrazol-3-yl)ethenyl]piperidine
SMILESC=C(C)c1ccc(C(=C)/N=C(\CC)C(C)(F)F)cc1.C=C(c1ccnn1C)N1CCCC[C@@H]1C
InChIInChI=1S/C16H19F2N.C12H19N3/c1-6-15(16(5,17)18)19-12(4)14-9-7-13(8-10-14)11(2)3;1-10-6-4-5-9-15(10)11(2)12-7-8-13-14(12)3/h7-10H,2,4,6H2,1,3,5H3;7-8,10H,2,4-6,9H2,1,3H3/b19-15+;/t;10-/m.0/s1
InChIKeyDFDWTDSVFFOOHZ-CPAKATJPSA-N
XLogP7.46
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,2-difluoro-N-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pentan-3-imine;(2S)-2-methyl-1-[1-(2-methylpyrazol-3-yl)ethenyl]piperidine?
The IUPAC name of 2,2-difluoro-N-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pentan-3-imine;(2S)-2-methyl-1-[1-(2-methylpyrazol-3-yl)ethenyl]piperidine (CID 145023888) is 2,2-difluoro-N-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pentan-3-imine;(2S)-2-methyl-1-[1-(2-methylpyrazol-3-yl)ethenyl]piperidine.
What is the SMILES notation for 2,2-difluoro-N-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pentan-3-imine;(2S)-2-methyl-1-[1-(2-methylpyrazol-3-yl)ethenyl]piperidine?
The canonical SMILES for 2,2-difluoro-N-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pentan-3-imine;(2S)-2-methyl-1-[1-(2-methylpyrazol-3-yl)ethenyl]piperidine is C=C(C)c1ccc(C(=C)/N=C(\CC)C(C)(F)F)cc1.C=C(c1ccnn1C)N1CCCC[C@@H]1C.
What is the InChIKey of 2,2-difluoro-N-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pentan-3-imine;(2S)-2-methyl-1-[1-(2-methylpyrazol-3-yl)ethenyl]piperidine?
The InChIKey is DFDWTDSVFFOOHZ-CPAKATJPSA-N. The full InChI is InChI=1S/C16H19F2N.C12H19N3/c1-6-15(16(5,17)18)19-12(4)14-9-7-13(8-10-14)11(2)3;1-10-6-4-5-9-15(10)11(2)12-7-8-13-14(12)3/h7-10H,2,4,6H2,1,3,5H3;7-8,10H,2,4-6,9H2,1,3H3/b19-15+;/t;10-/m.0/s1.
What are the key properties of 2,2-difluoro-N-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pentan-3-imine;(2S)-2-methyl-1-[1-(2-methylpyrazol-3-yl)ethenyl]piperidine?
2,2-difluoro-N-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pentan-3-imine;(2S)-2-methyl-1-[1-(2-methylpyrazol-3-yl)ethenyl]piperidine has a molecular weight of 468.64 g/mol, XLogP of 7.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[1-(4-prop-1-en-2-ylphenyl)ethenyl]pentan-3-imine;(2S)-2-methyl-1-[1-(2-methylpyrazol-3-yl)ethenyl]piperidine is sourced from PubChem (CID 145023888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).