N-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine

C18H11F4N3 — CID 18718956

IUPACN-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine
SMILESFc1cccc(F)c1/N=C/C1=CCC(/C=N/c2c(F)cccc2F)=N1
InChIInChI=1S/C18H11F4N3/c19-13-3-1-4-14(20)17(13)23-9-11-7-8-12(25-11)10-24-18-15(21)5-2-6-16(18)22/h1-7,9-10H,8H2/b23-9+,24-10+
InChIKeyNECRERQSVYAGPM-WDBPGAOMSA-N
MW345.30 g/mol
LogP5.08
Rot. Bonds4

About N-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine

N-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine (PubChem CID 18718956) has the molecular formula C18H11F4N3 and a molecular weight of 345.30 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine
PubChem CID18718956
Molecular FormulaC18H11F4N3
Molecular Weight345.30 g/mol
Exact Mass345.09
IUPAC NameN-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine
SMILESFc1cccc(F)c1/N=C/C1=CCC(/C=N/c2c(F)cccc2F)=N1
InChIInChI=1S/C18H11F4N3/c19-13-3-1-4-14(20)17(13)23-9-11-7-8-12(25-11)10-24-18-15(21)5-2-6-16(18)22/h1-7,9-10H,8H2/b23-9+,24-10+
InChIKeyNECRERQSVYAGPM-WDBPGAOMSA-N
XLogP5.08
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.30
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine?
The IUPAC name of N-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine (CID 18718956) is N-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine.
What is the SMILES notation for N-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine?
The canonical SMILES for N-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine is Fc1cccc(F)c1/N=C/C1=CCC(/C=N/c2c(F)cccc2F)=N1.
What is the InChIKey of N-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine?
The InChIKey is NECRERQSVYAGPM-WDBPGAOMSA-N. The full InChI is InChI=1S/C18H11F4N3/c19-13-3-1-4-14(20)17(13)23-9-11-7-8-12(25-11)10-24-18-15(21)5-2-6-16(18)22/h1-7,9-10H,8H2/b23-9+,24-10+.
What are the key properties of N-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine?
N-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine has a molecular weight of 345.30 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-1-[5-[(2,6-difluorophenyl)iminomethyl]-3H-pyrrol-2-yl]methanimine is sourced from PubChem (CID 18718956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).