4-[6-(2-chloro-4-fluoro-5-methylphenyl)-1-methyl-2H-pyridin-5-yl]-N-ethyl-2-methylaniline

C22H24ClFN2 — CID 139453668

IUPAC4-[6-(2-chloro-4-fluoro-5-methylphenyl)-1-methyl-2H-pyridin-5-yl]-N-ethyl-2-methylaniline
SMILESCCNc1ccc(C2=C(c3cc(C)c(F)cc3Cl)N(C)CC=C2)cc1C
InChIInChI=1S/C22H24ClFN2/c1-5-25-21-9-8-16(11-15(21)3)17-7-6-10-26(4)22(17)18-12-14(2)20(24)13-19(18)23/h6-9,11-13,25H,5,10H2,1-4H3
InChIKeyXLTQJOIMKMMYRX-UHFFFAOYSA-N
MW370.90 g/mol
LogP5.90
Rot. Bonds4

About 4-[6-(2-chloro-4-fluoro-5-methylphenyl)-1-methyl-2H-pyridin-5-yl]-N-ethyl-2-methylaniline

4-[6-(2-chloro-4-fluoro-5-methylphenyl)-1-methyl-2H-pyridin-5-yl]-N-ethyl-2-methylaniline (PubChem CID 139453668) has the molecular formula C22H24ClFN2 and a molecular weight of 370.90 g/mol. Its IUPAC name is 4-[6-(2-chloro-4-fluoro-5-methylphenyl)-1-methyl-2H-pyridin-5-yl]-N-ethyl-2-methylaniline.

Molecular Properties

Compound Name4-[6-(2-chloro-4-fluoro-5-methylphenyl)-1-methyl-2H-pyridin-5-yl]-N-ethyl-2-methylaniline
PubChem CID139453668
Molecular FormulaC22H24ClFN2
Molecular Weight370.90 g/mol
Exact Mass370.16
IUPAC Name4-[6-(2-chloro-4-fluoro-5-methylphenyl)-1-methyl-2H-pyridin-5-yl]-N-ethyl-2-methylaniline
SMILESCCNc1ccc(C2=C(c3cc(C)c(F)cc3Cl)N(C)CC=C2)cc1C
InChIInChI=1S/C22H24ClFN2/c1-5-25-21-9-8-16(11-15(21)3)17-7-6-10-26(4)22(17)18-12-14(2)20(24)13-19(18)23/h6-9,11-13,25H,5,10H2,1-4H3
InChIKeyXLTQJOIMKMMYRX-UHFFFAOYSA-N
XLogP5.90
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.90
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-chloro-4-fluoro-5-methylphenyl)-1-methyl-2H-pyridin-5-yl]-N-ethyl-2-methylaniline?
The IUPAC name of 4-[6-(2-chloro-4-fluoro-5-methylphenyl)-1-methyl-2H-pyridin-5-yl]-N-ethyl-2-methylaniline (CID 139453668) is 4-[6-(2-chloro-4-fluoro-5-methylphenyl)-1-methyl-2H-pyridin-5-yl]-N-ethyl-2-methylaniline.
What is the SMILES notation for 4-[6-(2-chloro-4-fluoro-5-methylphenyl)-1-methyl-2H-pyridin-5-yl]-N-ethyl-2-methylaniline?
The canonical SMILES for 4-[6-(2-chloro-4-fluoro-5-methylphenyl)-1-methyl-2H-pyridin-5-yl]-N-ethyl-2-methylaniline is CCNc1ccc(C2=C(c3cc(C)c(F)cc3Cl)N(C)CC=C2)cc1C.
What is the InChIKey of 4-[6-(2-chloro-4-fluoro-5-methylphenyl)-1-methyl-2H-pyridin-5-yl]-N-ethyl-2-methylaniline?
The InChIKey is XLTQJOIMKMMYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2/c1-5-25-21-9-8-16(11-15(21)3)17-7-6-10-26(4)22(17)18-12-14(2)20(24)13-19(18)23/h6-9,11-13,25H,5,10H2,1-4H3.
What are the key properties of 4-[6-(2-chloro-4-fluoro-5-methylphenyl)-1-methyl-2H-pyridin-5-yl]-N-ethyl-2-methylaniline?
4-[6-(2-chloro-4-fluoro-5-methylphenyl)-1-methyl-2H-pyridin-5-yl]-N-ethyl-2-methylaniline has a molecular weight of 370.90 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-chloro-4-fluoro-5-methylphenyl)-1-methyl-2H-pyridin-5-yl]-N-ethyl-2-methylaniline is sourced from PubChem (CID 139453668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).