3-chloro-4-[(2-chloro-5-fluoroanilino)methyl]benzonitrile

C14H9Cl2FN2 — CID 107528339

IUPAC3-chloro-4-[(2-chloro-5-fluoroanilino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2cc(F)ccc2Cl)c(Cl)c1
InChIInChI=1S/C14H9Cl2FN2/c15-12-4-3-11(17)6-14(12)19-8-10-2-1-9(7-18)5-13(10)16/h1-6,19H,8H2
InChIKeyWLANPAKFHOKHMP-UHFFFAOYSA-N
MW295.14 g/mol
LogP4.62
Rot. Bonds3

About 3-chloro-4-[(2-chloro-5-fluoroanilino)methyl]benzonitrile

3-chloro-4-[(2-chloro-5-fluoroanilino)methyl]benzonitrile (PubChem CID 107528339) has the molecular formula C14H9Cl2FN2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 3-chloro-4-[(2-chloro-5-fluoroanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2-chloro-5-fluoroanilino)methyl]benzonitrile
PubChem CID107528339
Molecular FormulaC14H9Cl2FN2
Molecular Weight295.14 g/mol
Exact Mass294.01
IUPAC Name3-chloro-4-[(2-chloro-5-fluoroanilino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2cc(F)ccc2Cl)c(Cl)c1
InChIInChI=1S/C14H9Cl2FN2/c15-12-4-3-11(17)6-14(12)19-8-10-2-1-9(7-18)5-13(10)16/h1-6,19H,8H2
InChIKeyWLANPAKFHOKHMP-UHFFFAOYSA-N
XLogP4.62
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[(4-fluoro-2-methylanilino)methyl]benzonitrile
CID 102663936
4-chloro-3-[(4-chloro-2-fluorophenyl)methylamino]benzonitrile
CID 114842499
4-chloro-3-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106862898
3-chloro-4-[(2-fluoroanilino)methyl]benzonitrile
CID 102663908
3-chloro-4-[(2,4,6-trifluoroanilino)methyl]benzonitrile
CID 102664684
4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile
CID 103768039
3-chloro-4-[(2-fluoro-5-methylanilino)methyl]benzonitrile
CID 102663988
3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107807744
3-[(5-bromo-2-chloroanilino)methyl]-4-fluorobenzonitrile
CID 62914878
3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile
CID 102663740
4-chloro-2-[(2-chloro-4-fluorophenyl)methylamino]benzonitrile
CID 64920275
4-[(2-bromo-3-chloroanilino)methyl]-3-chlorobenzonitrile
CID 103479071

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-chloro-5-fluoroanilino)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(2-chloro-5-fluoroanilino)methyl]benzonitrile (CID 107528339) is 3-chloro-4-[(2-chloro-5-fluoroanilino)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2-chloro-5-fluoroanilino)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2-chloro-5-fluoroanilino)methyl]benzonitrile is N#Cc1ccc(CNc2cc(F)ccc2Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2-chloro-5-fluoroanilino)methyl]benzonitrile?
The InChIKey is WLANPAKFHOKHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2FN2/c15-12-4-3-11(17)6-14(12)19-8-10-2-1-9(7-18)5-13(10)16/h1-6,19H,8H2.
What are the key properties of 3-chloro-4-[(2-chloro-5-fluoroanilino)methyl]benzonitrile?
3-chloro-4-[(2-chloro-5-fluoroanilino)methyl]benzonitrile has a molecular weight of 295.14 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-chloro-5-fluoroanilino)methyl]benzonitrile is sourced from PubChem (CID 107528339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).