N-[[2,3,5,6-tetrafluoro-4-[(thiophen-2-ylmethylideneamino)methyl]phenyl]methyl]-1-thiophen-2-ylmethanimine

C18H12F4N2S2 — CID 139086718

IUPACN-[[2,3,5,6-tetrafluoro-4-[(thiophen-2-ylmethylideneamino)methyl]phenyl]methyl]-1-thiophen-2-ylmethanimine
SMILESFc1c(F)c(C/N=C/c2cccs2)c(F)c(F)c1C/N=C/c1cccs1
InChIInChI=1S/C18H12F4N2S2/c19-15-13(9-23-7-11-3-1-5-25-11)16(20)18(22)14(17(15)21)10-24-8-12-4-2-6-26-12/h1-8H,9-10H2/b23-7+,24-8+
InChIKeyAUJUYECEKOEJQB-ZPNKGADNSA-N
MW396.43 g/mol
LogP5.60
Rot. Bonds6

About N-[[2,3,5,6-tetrafluoro-4-[(thiophen-2-ylmethylideneamino)methyl]phenyl]methyl]-1-thiophen-2-ylmethanimine

N-[[2,3,5,6-tetrafluoro-4-[(thiophen-2-ylmethylideneamino)methyl]phenyl]methyl]-1-thiophen-2-ylmethanimine (PubChem CID 139086718) has the molecular formula C18H12F4N2S2 and a molecular weight of 396.43 g/mol. Its IUPAC name is N-[[2,3,5,6-tetrafluoro-4-[(thiophen-2-ylmethylideneamino)methyl]phenyl]methyl]-1-thiophen-2-ylmethanimine.

Molecular Properties

Compound NameN-[[2,3,5,6-tetrafluoro-4-[(thiophen-2-ylmethylideneamino)methyl]phenyl]methyl]-1-thiophen-2-ylmethanimine
PubChem CID139086718
Molecular FormulaC18H12F4N2S2
Molecular Weight396.43 g/mol
Exact Mass396.04
IUPAC NameN-[[2,3,5,6-tetrafluoro-4-[(thiophen-2-ylmethylideneamino)methyl]phenyl]methyl]-1-thiophen-2-ylmethanimine
SMILESFc1c(F)c(C/N=C/c2cccs2)c(F)c(F)c1C/N=C/c1cccs1
InChIInChI=1S/C18H12F4N2S2/c19-15-13(9-23-7-11-3-1-5-25-11)16(20)18(22)14(17(15)21)10-24-8-12-4-2-6-26-12/h1-8H,9-10H2/b23-7+,24-8+
InChIKeyAUJUYECEKOEJQB-ZPNKGADNSA-N
XLogP5.60
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.43
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2,3,5,6-tetrafluoro-4-[(thiophen-2-ylmethylideneamino)methyl]phenyl]methyl]-1-thiophen-2-ylmethanimine?
The IUPAC name of N-[[2,3,5,6-tetrafluoro-4-[(thiophen-2-ylmethylideneamino)methyl]phenyl]methyl]-1-thiophen-2-ylmethanimine (CID 139086718) is N-[[2,3,5,6-tetrafluoro-4-[(thiophen-2-ylmethylideneamino)methyl]phenyl]methyl]-1-thiophen-2-ylmethanimine.
What is the SMILES notation for N-[[2,3,5,6-tetrafluoro-4-[(thiophen-2-ylmethylideneamino)methyl]phenyl]methyl]-1-thiophen-2-ylmethanimine?
The canonical SMILES for N-[[2,3,5,6-tetrafluoro-4-[(thiophen-2-ylmethylideneamino)methyl]phenyl]methyl]-1-thiophen-2-ylmethanimine is Fc1c(F)c(C/N=C/c2cccs2)c(F)c(F)c1C/N=C/c1cccs1.
What is the InChIKey of N-[[2,3,5,6-tetrafluoro-4-[(thiophen-2-ylmethylideneamino)methyl]phenyl]methyl]-1-thiophen-2-ylmethanimine?
The InChIKey is AUJUYECEKOEJQB-ZPNKGADNSA-N. The full InChI is InChI=1S/C18H12F4N2S2/c19-15-13(9-23-7-11-3-1-5-25-11)16(20)18(22)14(17(15)21)10-24-8-12-4-2-6-26-12/h1-8H,9-10H2/b23-7+,24-8+.
What are the key properties of N-[[2,3,5,6-tetrafluoro-4-[(thiophen-2-ylmethylideneamino)methyl]phenyl]methyl]-1-thiophen-2-ylmethanimine?
N-[[2,3,5,6-tetrafluoro-4-[(thiophen-2-ylmethylideneamino)methyl]phenyl]methyl]-1-thiophen-2-ylmethanimine has a molecular weight of 396.43 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,3,5,6-tetrafluoro-4-[(thiophen-2-ylmethylideneamino)methyl]phenyl]methyl]-1-thiophen-2-ylmethanimine is sourced from PubChem (CID 139086718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).