4-[(2,5-dichloroanilino)methyl]-3,5-difluorobenzonitrile

C14H8Cl2F2N2 — CID 107037451

IUPAC4-[(2,5-dichloroanilino)methyl]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(CNc2cc(Cl)ccc2Cl)c(F)c1
InChIInChI=1S/C14H8Cl2F2N2/c15-9-1-2-11(16)14(5-9)20-7-10-12(17)3-8(6-19)4-13(10)18/h1-5,20H,7H2
InChIKeyKAVWNEBAEYHWIH-UHFFFAOYSA-N
MW313.13 g/mol
LogP4.76
Rot. Bonds3

About 4-[(2,5-dichloroanilino)methyl]-3,5-difluorobenzonitrile

4-[(2,5-dichloroanilino)methyl]-3,5-difluorobenzonitrile (PubChem CID 107037451) has the molecular formula C14H8Cl2F2N2 and a molecular weight of 313.13 g/mol. Its IUPAC name is 4-[(2,5-dichloroanilino)methyl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(2,5-dichloroanilino)methyl]-3,5-difluorobenzonitrile
PubChem CID107037451
Molecular FormulaC14H8Cl2F2N2
Molecular Weight313.13 g/mol
Exact Mass312.00
IUPAC Name4-[(2,5-dichloroanilino)methyl]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(CNc2cc(Cl)ccc2Cl)c(F)c1
InChIInChI=1S/C14H8Cl2F2N2/c15-9-1-2-11(16)14(5-9)20-7-10-12(17)3-8(6-19)4-13(10)18/h1-5,20H,7H2
InChIKeyKAVWNEBAEYHWIH-UHFFFAOYSA-N
XLogP4.76
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-chloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037544
2,5-dichloro-N-[(2,6-difluorophenyl)methyl]aniline
CID 30051961
4-[(4-bromo-2-chloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037788
4-chloro-3-[(4-chloro-2-fluorophenyl)methylamino]benzonitrile
CID 114842499
4-[(3,5-dichloro-4-hydroxyanilino)methyl]-3,5-difluorobenzonitrile
CID 107679307
4-[(4-bromo-2-fluoroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037497
3,5-difluoro-4-[(2-methylsulfanylanilino)methyl]benzonitrile
CID 107037876
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 43438478
4-[(2,5-difluoro-4-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107039079
3-[(5-bromo-2-chloroanilino)methyl]-4-fluorobenzonitrile
CID 62914878
4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile
CID 103768039
4-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3,5-difluorobenzonitrile
CID 107039064

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dichloroanilino)methyl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[(2,5-dichloroanilino)methyl]-3,5-difluorobenzonitrile (CID 107037451) is 4-[(2,5-dichloroanilino)methyl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[(2,5-dichloroanilino)methyl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[(2,5-dichloroanilino)methyl]-3,5-difluorobenzonitrile is N#Cc1cc(F)c(CNc2cc(Cl)ccc2Cl)c(F)c1.
What is the InChIKey of 4-[(2,5-dichloroanilino)methyl]-3,5-difluorobenzonitrile?
The InChIKey is KAVWNEBAEYHWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2F2N2/c15-9-1-2-11(16)14(5-9)20-7-10-12(17)3-8(6-19)4-13(10)18/h1-5,20H,7H2.
What are the key properties of 4-[(2,5-dichloroanilino)methyl]-3,5-difluorobenzonitrile?
4-[(2,5-dichloroanilino)methyl]-3,5-difluorobenzonitrile has a molecular weight of 313.13 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dichloroanilino)methyl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 107037451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).