4-[(4-chloro-3-fluorophenyl)iminomethyl]-2-methanimidoylaniline

C14H11ClFN3 — CID 123514981

IUPAC4-[(4-chloro-3-fluorophenyl)iminomethyl]-2-methanimidoylaniline
SMILES[H]/N=C/c1cc(/C=N/c2ccc(Cl)c(F)c2)ccc1N
InChIInChI=1S/C14H11ClFN3/c15-12-3-2-11(6-13(12)16)19-8-9-1-4-14(18)10(5-9)7-17/h1-8,17H,18H2/b17-7+,19-8+
InChIKeyBKGOBKNUSDFSOK-SSYYJUDVSA-N
MW275.71 g/mol
LogP3.81
Rot. Bonds3

About 4-[(4-chloro-3-fluorophenyl)iminomethyl]-2-methanimidoylaniline

4-[(4-chloro-3-fluorophenyl)iminomethyl]-2-methanimidoylaniline (PubChem CID 123514981) has the molecular formula C14H11ClFN3 and a molecular weight of 275.71 g/mol. Its IUPAC name is 4-[(4-chloro-3-fluorophenyl)iminomethyl]-2-methanimidoylaniline.

Molecular Properties

Compound Name4-[(4-chloro-3-fluorophenyl)iminomethyl]-2-methanimidoylaniline
PubChem CID123514981
Molecular FormulaC14H11ClFN3
Molecular Weight275.71 g/mol
Exact Mass275.06
IUPAC Name4-[(4-chloro-3-fluorophenyl)iminomethyl]-2-methanimidoylaniline
SMILES[H]/N=C/c1cc(/C=N/c2ccc(Cl)c(F)c2)ccc1N
InChIInChI=1S/C14H11ClFN3/c15-12-3-2-11(6-13(12)16)19-8-9-1-4-14(18)10(5-9)7-17/h1-8,17H,18H2/b17-7+,19-8+
InChIKeyBKGOBKNUSDFSOK-SSYYJUDVSA-N
XLogP3.81
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-fluorophenyl)iminomethyl]-2-methanimidoylaniline?
The IUPAC name of 4-[(4-chloro-3-fluorophenyl)iminomethyl]-2-methanimidoylaniline (CID 123514981) is 4-[(4-chloro-3-fluorophenyl)iminomethyl]-2-methanimidoylaniline.
What is the SMILES notation for 4-[(4-chloro-3-fluorophenyl)iminomethyl]-2-methanimidoylaniline?
The canonical SMILES for 4-[(4-chloro-3-fluorophenyl)iminomethyl]-2-methanimidoylaniline is [H]/N=C/c1cc(/C=N/c2ccc(Cl)c(F)c2)ccc1N.
What is the InChIKey of 4-[(4-chloro-3-fluorophenyl)iminomethyl]-2-methanimidoylaniline?
The InChIKey is BKGOBKNUSDFSOK-SSYYJUDVSA-N. The full InChI is InChI=1S/C14H11ClFN3/c15-12-3-2-11(6-13(12)16)19-8-9-1-4-14(18)10(5-9)7-17/h1-8,17H,18H2/b17-7+,19-8+.
What are the key properties of 4-[(4-chloro-3-fluorophenyl)iminomethyl]-2-methanimidoylaniline?
4-[(4-chloro-3-fluorophenyl)iminomethyl]-2-methanimidoylaniline has a molecular weight of 275.71 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-fluorophenyl)iminomethyl]-2-methanimidoylaniline is sourced from PubChem (CID 123514981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).