N-(3-chloro-4-fluorophenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine

C21H14ClFN2 — CID 954795

IUPACN-(3-chloro-4-fluorophenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine
SMILESFc1ccc(/N=C/c2cccn2-c2ccc3ccccc3c2)cc1Cl
InChIInChI=1S/C21H14ClFN2/c22-20-13-17(8-10-21(20)23)24-14-19-6-3-11-25(19)18-9-7-15-4-1-2-5-16(15)12-18/h1-14H/b24-14+
InChIKeyHJISDSCSAFYHEE-ZVHZXABRSA-N
MW348.81 g/mol
LogP6.17
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine

N-(3-chloro-4-fluorophenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine (PubChem CID 954795) has the molecular formula C21H14ClFN2 and a molecular weight of 348.81 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine
PubChem CID954795
Molecular FormulaC21H14ClFN2
Molecular Weight348.81 g/mol
Exact Mass348.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine
SMILESFc1ccc(/N=C/c2cccn2-c2ccc3ccccc3c2)cc1Cl
InChIInChI=1S/C21H14ClFN2/c22-20-13-17(8-10-21(20)23)24-14-19-6-3-11-25(19)18-9-7-15-4-1-2-5-16(15)12-18/h1-14H/b24-14+
InChIKeyHJISDSCSAFYHEE-ZVHZXABRSA-N
XLogP6.17
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.81
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-chloro-4-fluorophenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine (CID 954795) is N-(3-chloro-4-fluorophenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine is Fc1ccc(/N=C/c2cccn2-c2ccc3ccccc3c2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine?
The InChIKey is HJISDSCSAFYHEE-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H14ClFN2/c22-20-13-17(8-10-21(20)23)24-14-19-6-3-11-25(19)18-9-7-15-4-1-2-5-16(15)12-18/h1-14H/b24-14+.
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine?
N-(3-chloro-4-fluorophenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine has a molecular weight of 348.81 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine is sourced from PubChem (CID 954795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).