N-[(E)-chloro-[(2Z)-2-(1-fluoroethylidene)-1H-pyrrol-3-ylidene]methyl]methanimine

C8H8ClFN2 — CID 166727581

IUPACN-[(E)-chloro-[(2Z)-2-(1-fluoroethylidene)-1H-pyrrol-3-ylidene]methyl]methanimine
SMILESC=N/C(Cl)=c1/cc[nH]/c1=C(/C)F
InChIInChI=1S/C8H8ClFN2/c1-5(10)7-6(3-4-12-7)8(9)11-2/h3-4,12H,2H2,1H3/b7-5-,8-6-
InChIKeyOEMSXNWBDWWYFH-SFECMWDFSA-N
MW186.62 g/mol
LogP1.12
Rot. Bonds1

About N-[(E)-chloro-[(2Z)-2-(1-fluoroethylidene)-1H-pyrrol-3-ylidene]methyl]methanimine

N-[(E)-chloro-[(2Z)-2-(1-fluoroethylidene)-1H-pyrrol-3-ylidene]methyl]methanimine (PubChem CID 166727581) has the molecular formula C8H8ClFN2 and a molecular weight of 186.62 g/mol. Its IUPAC name is N-[(E)-chloro-[(2Z)-2-(1-fluoroethylidene)-1H-pyrrol-3-ylidene]methyl]methanimine.

Molecular Properties

Compound NameN-[(E)-chloro-[(2Z)-2-(1-fluoroethylidene)-1H-pyrrol-3-ylidene]methyl]methanimine
PubChem CID166727581
Molecular FormulaC8H8ClFN2
Molecular Weight186.62 g/mol
Exact Mass186.04
IUPAC NameN-[(E)-chloro-[(2Z)-2-(1-fluoroethylidene)-1H-pyrrol-3-ylidene]methyl]methanimine
SMILESC=N/C(Cl)=c1/cc[nH]/c1=C(/C)F
InChIInChI=1S/C8H8ClFN2/c1-5(10)7-6(3-4-12-7)8(9)11-2/h3-4,12H,2H2,1H3/b7-5-,8-6-
InChIKeyOEMSXNWBDWWYFH-SFECMWDFSA-N
XLogP1.12
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.62
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-chloro-[(2Z)-2-(1-fluoroethylidene)-1H-pyrrol-3-ylidene]methyl]methanimine?
The IUPAC name of N-[(E)-chloro-[(2Z)-2-(1-fluoroethylidene)-1H-pyrrol-3-ylidene]methyl]methanimine (CID 166727581) is N-[(E)-chloro-[(2Z)-2-(1-fluoroethylidene)-1H-pyrrol-3-ylidene]methyl]methanimine.
What is the SMILES notation for N-[(E)-chloro-[(2Z)-2-(1-fluoroethylidene)-1H-pyrrol-3-ylidene]methyl]methanimine?
The canonical SMILES for N-[(E)-chloro-[(2Z)-2-(1-fluoroethylidene)-1H-pyrrol-3-ylidene]methyl]methanimine is C=N/C(Cl)=c1/cc[nH]/c1=C(/C)F.
What is the InChIKey of N-[(E)-chloro-[(2Z)-2-(1-fluoroethylidene)-1H-pyrrol-3-ylidene]methyl]methanimine?
The InChIKey is OEMSXNWBDWWYFH-SFECMWDFSA-N. The full InChI is InChI=1S/C8H8ClFN2/c1-5(10)7-6(3-4-12-7)8(9)11-2/h3-4,12H,2H2,1H3/b7-5-,8-6-.
What are the key properties of N-[(E)-chloro-[(2Z)-2-(1-fluoroethylidene)-1H-pyrrol-3-ylidene]methyl]methanimine?
N-[(E)-chloro-[(2Z)-2-(1-fluoroethylidene)-1H-pyrrol-3-ylidene]methyl]methanimine has a molecular weight of 186.62 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-chloro-[(2Z)-2-(1-fluoroethylidene)-1H-pyrrol-3-ylidene]methyl]methanimine is sourced from PubChem (CID 166727581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).