5-[(2,6-dichloro-4-fluoroanilino)methyl]-2-methoxybenzonitrile

C15H11Cl2FN2O — CID 83078187

IUPAC5-[(2,6-dichloro-4-fluoroanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNc2c(Cl)cc(F)cc2Cl)cc1C#N
InChIInChI=1S/C15H11Cl2FN2O/c1-21-14-3-2-9(4-10(14)7-19)8-20-15-12(16)5-11(18)6-13(15)17/h2-6,20H,8H2,1H3
InChIKeyORAZLQOPKPKBGI-UHFFFAOYSA-N
MW325.17 g/mol
LogP4.62
Rot. Bonds4

About 5-[(2,6-dichloro-4-fluoroanilino)methyl]-2-methoxybenzonitrile

5-[(2,6-dichloro-4-fluoroanilino)methyl]-2-methoxybenzonitrile (PubChem CID 83078187) has the molecular formula C15H11Cl2FN2O and a molecular weight of 325.17 g/mol. Its IUPAC name is 5-[(2,6-dichloro-4-fluoroanilino)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(2,6-dichloro-4-fluoroanilino)methyl]-2-methoxybenzonitrile
PubChem CID83078187
Molecular FormulaC15H11Cl2FN2O
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name5-[(2,6-dichloro-4-fluoroanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNc2c(Cl)cc(F)cc2Cl)cc1C#N
InChIInChI=1S/C15H11Cl2FN2O/c1-21-14-3-2-9(4-10(14)7-19)8-20-15-12(16)5-11(18)6-13(15)17/h2-6,20H,8H2,1H3
InChIKeyORAZLQOPKPKBGI-UHFFFAOYSA-N
XLogP4.62
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336585
5-[(4-bromo-2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65468920
5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65336304
5-[(2-chloroanilino)methyl]-2-methoxybenzonitrile
CID 65336198
5-[(2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336388
2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 107904696
5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336157
5-[(3-chloro-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756629
2,6-dichloro-4-fluoro-N-[(4-methoxyphenyl)methyl]aniline
CID 83077206
4-[(2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106787022
5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 103843095
5-[[(2-chloro-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile
CID 65340847

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dichloro-4-fluoroanilino)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(2,6-dichloro-4-fluoroanilino)methyl]-2-methoxybenzonitrile (CID 83078187) is 5-[(2,6-dichloro-4-fluoroanilino)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(2,6-dichloro-4-fluoroanilino)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(2,6-dichloro-4-fluoroanilino)methyl]-2-methoxybenzonitrile is COc1ccc(CNc2c(Cl)cc(F)cc2Cl)cc1C#N.
What is the InChIKey of 5-[(2,6-dichloro-4-fluoroanilino)methyl]-2-methoxybenzonitrile?
The InChIKey is ORAZLQOPKPKBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2FN2O/c1-21-14-3-2-9(4-10(14)7-19)8-20-15-12(16)5-11(18)6-13(15)17/h2-6,20H,8H2,1H3.
What are the key properties of 5-[(2,6-dichloro-4-fluoroanilino)methyl]-2-methoxybenzonitrile?
5-[(2,6-dichloro-4-fluoroanilino)methyl]-2-methoxybenzonitrile has a molecular weight of 325.17 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dichloro-4-fluoroanilino)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 83078187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).