N-[1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-1,1-diphenylmethanimine

C26H18Br2F2N2 — CID 139533033

IUPACN-[1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-1,1-diphenylmethanimine
SMILESFc1cc(F)cc(CC(N=C(c2ccccc2)c2ccccc2)c2nc(Br)ccc2Br)c1
InChIInChI=1S/C26H18Br2F2N2/c27-22-11-12-24(28)32-26(22)23(15-17-13-20(29)16-21(30)14-17)31-25(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,16,23H,15H2
InChIKeySQIMKRRCCBHUPV-UHFFFAOYSA-N
MW556.25 g/mol
LogP7.71
Rot. Bonds6

About N-[1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-1,1-diphenylmethanimine

N-[1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-1,1-diphenylmethanimine (PubChem CID 139533033) has the molecular formula C26H18Br2F2N2 and a molecular weight of 556.25 g/mol. Its IUPAC name is N-[1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-1,1-diphenylmethanimine.

Molecular Properties

Compound NameN-[1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-1,1-diphenylmethanimine
PubChem CID139533033
Molecular FormulaC26H18Br2F2N2
Molecular Weight556.25 g/mol
Exact Mass553.98
IUPAC NameN-[1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-1,1-diphenylmethanimine
SMILESFc1cc(F)cc(CC(N=C(c2ccccc2)c2ccccc2)c2nc(Br)ccc2Br)c1
InChIInChI=1S/C26H18Br2F2N2/c27-22-11-12-24(28)32-26(22)23(15-17-13-20(29)16-21(30)14-17)31-25(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,16,23H,15H2
InChIKeySQIMKRRCCBHUPV-UHFFFAOYSA-N
XLogP7.71
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.25
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-1,1-diphenylmethanimine?
The IUPAC name of N-[1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-1,1-diphenylmethanimine (CID 139533033) is N-[1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-1,1-diphenylmethanimine.
What is the SMILES notation for N-[1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-1,1-diphenylmethanimine?
The canonical SMILES for N-[1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-1,1-diphenylmethanimine is Fc1cc(F)cc(CC(N=C(c2ccccc2)c2ccccc2)c2nc(Br)ccc2Br)c1.
What is the InChIKey of N-[1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-1,1-diphenylmethanimine?
The InChIKey is SQIMKRRCCBHUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Br2F2N2/c27-22-11-12-24(28)32-26(22)23(15-17-13-20(29)16-21(30)14-17)31-25(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,16,23H,15H2.
What are the key properties of N-[1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-1,1-diphenylmethanimine?
N-[1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-1,1-diphenylmethanimine has a molecular weight of 556.25 g/mol, XLogP of 7.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-1,1-diphenylmethanimine is sourced from PubChem (CID 139533033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).