N-(4-chloro-2-fluorophenyl)-N-ethenyl-2-methyl-5-[(E)-4-methyliminobut-2-en-2-yl]aniline

C20H20ClFN2 — CID 130242279

IUPACN-(4-chloro-2-fluorophenyl)-N-ethenyl-2-methyl-5-[(E)-4-methyliminobut-2-en-2-yl]aniline
SMILESC=CN(c1cc(/C(C)=C/C=N/C)ccc1C)c1ccc(Cl)cc1F
InChIInChI=1S/C20H20ClFN2/c1-5-24(19-9-8-17(21)13-18(19)22)20-12-16(7-6-15(20)3)14(2)10-11-23-4/h5-13H,1H2,2-4H3/b14-10+,23-11+
InChIKeyQLBYANXEMFCXJP-JGZQNSPISA-N
MW342.85 g/mol
LogP6.17
Rot. Bonds5

About N-(4-chloro-2-fluorophenyl)-N-ethenyl-2-methyl-5-[(E)-4-methyliminobut-2-en-2-yl]aniline

N-(4-chloro-2-fluorophenyl)-N-ethenyl-2-methyl-5-[(E)-4-methyliminobut-2-en-2-yl]aniline (PubChem CID 130242279) has the molecular formula C20H20ClFN2 and a molecular weight of 342.85 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-N-ethenyl-2-methyl-5-[(E)-4-methyliminobut-2-en-2-yl]aniline.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-N-ethenyl-2-methyl-5-[(E)-4-methyliminobut-2-en-2-yl]aniline
PubChem CID130242279
Molecular FormulaC20H20ClFN2
Molecular Weight342.85 g/mol
Exact Mass342.13
IUPAC NameN-(4-chloro-2-fluorophenyl)-N-ethenyl-2-methyl-5-[(E)-4-methyliminobut-2-en-2-yl]aniline
SMILESC=CN(c1cc(/C(C)=C/C=N/C)ccc1C)c1ccc(Cl)cc1F
InChIInChI=1S/C20H20ClFN2/c1-5-24(19-9-8-17(21)13-18(19)22)20-12-16(7-6-15(20)3)14(2)10-11-23-4/h5-13H,1H2,2-4H3/b14-10+,23-11+
InChIKeyQLBYANXEMFCXJP-JGZQNSPISA-N
XLogP6.17
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.85
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-(4-chloro-2-fluorophenyl)-N-ethenyl-2-methyl-5-[(E)-4-methyliminobut-2-en-2-yl]aniline?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-N-ethenyl-2-methyl-5-[(E)-4-methyliminobut-2-en-2-yl]aniline (CID 130242279) is N-(4-chloro-2-fluorophenyl)-N-ethenyl-2-methyl-5-[(E)-4-methyliminobut-2-en-2-yl]aniline.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-N-ethenyl-2-methyl-5-[(E)-4-methyliminobut-2-en-2-yl]aniline?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-N-ethenyl-2-methyl-5-[(E)-4-methyliminobut-2-en-2-yl]aniline is C=CN(c1cc(/C(C)=C/C=N/C)ccc1C)c1ccc(Cl)cc1F.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-N-ethenyl-2-methyl-5-[(E)-4-methyliminobut-2-en-2-yl]aniline?
The InChIKey is QLBYANXEMFCXJP-JGZQNSPISA-N. The full InChI is InChI=1S/C20H20ClFN2/c1-5-24(19-9-8-17(21)13-18(19)22)20-12-16(7-6-15(20)3)14(2)10-11-23-4/h5-13H,1H2,2-4H3/b14-10+,23-11+.
What are the key properties of N-(4-chloro-2-fluorophenyl)-N-ethenyl-2-methyl-5-[(E)-4-methyliminobut-2-en-2-yl]aniline?
N-(4-chloro-2-fluorophenyl)-N-ethenyl-2-methyl-5-[(E)-4-methyliminobut-2-en-2-yl]aniline has a molecular weight of 342.85 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-N-ethenyl-2-methyl-5-[(E)-4-methyliminobut-2-en-2-yl]aniline is sourced from PubChem (CID 130242279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).