(2E)-N-benzyl-2-[(3Z)-5-(2,6-difluorophenyl)-3-ethylidene-1H-pyrrol-2-ylidene]ethanimine

C21H18F2N2 — CID 137161553

IUPAC(2E)-N-benzyl-2-[(3Z)-5-(2,6-difluorophenyl)-3-ethylidene-1H-pyrrol-2-ylidene]ethanimine
SMILESC/C=c1/cc(-c2c(F)cccc2F)[nH]/c1=C/C=N/Cc1ccccc1
InChIInChI=1S/C21H18F2N2/c1-2-16-13-20(21-17(22)9-6-10-18(21)23)25-19(16)11-12-24-14-15-7-4-3-5-8-15/h2-13,25H,14H2,1H3/b16-2-,19-11+,24-12+
InChIKeyAZZJRXNTGKLORB-FQRCOCCQSA-N
MW336.39 g/mol
LogP3.81
Rot. Bonds4

About (2E)-N-benzyl-2-[(3Z)-5-(2,6-difluorophenyl)-3-ethylidene-1H-pyrrol-2-ylidene]ethanimine

(2E)-N-benzyl-2-[(3Z)-5-(2,6-difluorophenyl)-3-ethylidene-1H-pyrrol-2-ylidene]ethanimine (PubChem CID 137161553) has the molecular formula C21H18F2N2 and a molecular weight of 336.39 g/mol. Its IUPAC name is (2E)-N-benzyl-2-[(3Z)-5-(2,6-difluorophenyl)-3-ethylidene-1H-pyrrol-2-ylidene]ethanimine.

Molecular Properties

Compound Name(2E)-N-benzyl-2-[(3Z)-5-(2,6-difluorophenyl)-3-ethylidene-1H-pyrrol-2-ylidene]ethanimine
PubChem CID137161553
Molecular FormulaC21H18F2N2
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name(2E)-N-benzyl-2-[(3Z)-5-(2,6-difluorophenyl)-3-ethylidene-1H-pyrrol-2-ylidene]ethanimine
SMILESC/C=c1/cc(-c2c(F)cccc2F)[nH]/c1=C/C=N/Cc1ccccc1
InChIInChI=1S/C21H18F2N2/c1-2-16-13-20(21-17(22)9-6-10-18(21)23)25-19(16)11-12-24-14-15-7-4-3-5-8-15/h2-13,25H,14H2,1H3/b16-2-,19-11+,24-12+
InChIKeyAZZJRXNTGKLORB-FQRCOCCQSA-N
XLogP3.81
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (2E)-N-benzyl-2-[(3Z)-5-(2,6-difluorophenyl)-3-ethylidene-1H-pyrrol-2-ylidene]ethanimine?
The IUPAC name of (2E)-N-benzyl-2-[(3Z)-5-(2,6-difluorophenyl)-3-ethylidene-1H-pyrrol-2-ylidene]ethanimine (CID 137161553) is (2E)-N-benzyl-2-[(3Z)-5-(2,6-difluorophenyl)-3-ethylidene-1H-pyrrol-2-ylidene]ethanimine.
What is the SMILES notation for (2E)-N-benzyl-2-[(3Z)-5-(2,6-difluorophenyl)-3-ethylidene-1H-pyrrol-2-ylidene]ethanimine?
The canonical SMILES for (2E)-N-benzyl-2-[(3Z)-5-(2,6-difluorophenyl)-3-ethylidene-1H-pyrrol-2-ylidene]ethanimine is C/C=c1/cc(-c2c(F)cccc2F)[nH]/c1=C/C=N/Cc1ccccc1.
What is the InChIKey of (2E)-N-benzyl-2-[(3Z)-5-(2,6-difluorophenyl)-3-ethylidene-1H-pyrrol-2-ylidene]ethanimine?
The InChIKey is AZZJRXNTGKLORB-FQRCOCCQSA-N. The full InChI is InChI=1S/C21H18F2N2/c1-2-16-13-20(21-17(22)9-6-10-18(21)23)25-19(16)11-12-24-14-15-7-4-3-5-8-15/h2-13,25H,14H2,1H3/b16-2-,19-11+,24-12+.
What are the key properties of (2E)-N-benzyl-2-[(3Z)-5-(2,6-difluorophenyl)-3-ethylidene-1H-pyrrol-2-ylidene]ethanimine?
(2E)-N-benzyl-2-[(3Z)-5-(2,6-difluorophenyl)-3-ethylidene-1H-pyrrol-2-ylidene]ethanimine has a molecular weight of 336.39 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-benzyl-2-[(3Z)-5-(2,6-difluorophenyl)-3-ethylidene-1H-pyrrol-2-ylidene]ethanimine is sourced from PubChem (CID 137161553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).