N-[(Z)-3-[4-[(1E,3E,5E)-1,3-difluorohepta-1,3,5-trienyl]piperidin-1-yl]prop-1-enyl]methanimine

C16H22F2N2 — CID 170175799

IUPACN-[(Z)-3-[4-[(1E,3E,5E)-1,3-difluorohepta-1,3,5-trienyl]piperidin-1-yl]prop-1-enyl]methanimine
SMILESC=N/C=C\CN1CCC(/C(F)=C\C(F)=C/C=C/C)CC1
InChIInChI=1S/C16H22F2N2/c1-3-4-6-15(17)13-16(18)14-7-11-20(12-8-14)10-5-9-19-2/h3-6,9,13-14H,2,7-8,10-12H2,1H3/b4-3+,9-5-,15-6+,16-13+
InChIKeyVDVZJFCIKRROEX-OCSUAALXSA-N
MW280.36 g/mol
LogP4.20
Rot. Bonds6

About N-[(Z)-3-[4-[(1E,3E,5E)-1,3-difluorohepta-1,3,5-trienyl]piperidin-1-yl]prop-1-enyl]methanimine

N-[(Z)-3-[4-[(1E,3E,5E)-1,3-difluorohepta-1,3,5-trienyl]piperidin-1-yl]prop-1-enyl]methanimine (PubChem CID 170175799) has the molecular formula C16H22F2N2 and a molecular weight of 280.36 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(1E,3E,5E)-1,3-difluorohepta-1,3,5-trienyl]piperidin-1-yl]prop-1-enyl]methanimine.

Molecular Properties

Compound NameN-[(Z)-3-[4-[(1E,3E,5E)-1,3-difluorohepta-1,3,5-trienyl]piperidin-1-yl]prop-1-enyl]methanimine
PubChem CID170175799
Molecular FormulaC16H22F2N2
Molecular Weight280.36 g/mol
Exact Mass280.18
IUPAC NameN-[(Z)-3-[4-[(1E,3E,5E)-1,3-difluorohepta-1,3,5-trienyl]piperidin-1-yl]prop-1-enyl]methanimine
SMILESC=N/C=C\CN1CCC(/C(F)=C\C(F)=C/C=C/C)CC1
InChIInChI=1S/C16H22F2N2/c1-3-4-6-15(17)13-16(18)14-7-11-20(12-8-14)10-5-9-19-2/h3-6,9,13-14H,2,7-8,10-12H2,1H3/b4-3+,9-5-,15-6+,16-13+
InChIKeyVDVZJFCIKRROEX-OCSUAALXSA-N
XLogP4.20
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[(1E,3E,5E)-1,3-difluorohepta-1,3,5-trienyl]piperidin-1-yl]prop-1-enyl]methanimine?
The IUPAC name of N-[(Z)-3-[4-[(1E,3E,5E)-1,3-difluorohepta-1,3,5-trienyl]piperidin-1-yl]prop-1-enyl]methanimine (CID 170175799) is N-[(Z)-3-[4-[(1E,3E,5E)-1,3-difluorohepta-1,3,5-trienyl]piperidin-1-yl]prop-1-enyl]methanimine.
What is the SMILES notation for N-[(Z)-3-[4-[(1E,3E,5E)-1,3-difluorohepta-1,3,5-trienyl]piperidin-1-yl]prop-1-enyl]methanimine?
The canonical SMILES for N-[(Z)-3-[4-[(1E,3E,5E)-1,3-difluorohepta-1,3,5-trienyl]piperidin-1-yl]prop-1-enyl]methanimine is C=N/C=C\CN1CCC(/C(F)=C\C(F)=C/C=C/C)CC1.
What is the InChIKey of N-[(Z)-3-[4-[(1E,3E,5E)-1,3-difluorohepta-1,3,5-trienyl]piperidin-1-yl]prop-1-enyl]methanimine?
The InChIKey is VDVZJFCIKRROEX-OCSUAALXSA-N. The full InChI is InChI=1S/C16H22F2N2/c1-3-4-6-15(17)13-16(18)14-7-11-20(12-8-14)10-5-9-19-2/h3-6,9,13-14H,2,7-8,10-12H2,1H3/b4-3+,9-5-,15-6+,16-13+.
What are the key properties of N-[(Z)-3-[4-[(1E,3E,5E)-1,3-difluorohepta-1,3,5-trienyl]piperidin-1-yl]prop-1-enyl]methanimine?
N-[(Z)-3-[4-[(1E,3E,5E)-1,3-difluorohepta-1,3,5-trienyl]piperidin-1-yl]prop-1-enyl]methanimine has a molecular weight of 280.36 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[(1E,3E,5E)-1,3-difluorohepta-1,3,5-trienyl]piperidin-1-yl]prop-1-enyl]methanimine is sourced from PubChem (CID 170175799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).