4-[3-(chloromethyl)-5-fluoro-N-methylanilino]benzonitrile

C15H12ClFN2 — CID 106530433

IUPAC4-[3-(chloromethyl)-5-fluoro-N-methylanilino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1cc(F)cc(CCl)c1
InChIInChI=1S/C15H12ClFN2/c1-19(14-4-2-11(10-18)3-5-14)15-7-12(9-16)6-13(17)8-15/h2-8H,9H2,1H3
InChIKeyRMSRAXQTTYETCD-UHFFFAOYSA-N
MW274.73 g/mol
LogP4.20
Rot. Bonds3

About 4-[3-(chloromethyl)-5-fluoro-N-methylanilino]benzonitrile

4-[3-(chloromethyl)-5-fluoro-N-methylanilino]benzonitrile (PubChem CID 106530433) has the molecular formula C15H12ClFN2 and a molecular weight of 274.73 g/mol. Its IUPAC name is 4-[3-(chloromethyl)-5-fluoro-N-methylanilino]benzonitrile.

Molecular Properties

Compound Name4-[3-(chloromethyl)-5-fluoro-N-methylanilino]benzonitrile
PubChem CID106530433
Molecular FormulaC15H12ClFN2
Molecular Weight274.73 g/mol
Exact Mass274.07
IUPAC Name4-[3-(chloromethyl)-5-fluoro-N-methylanilino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1cc(F)cc(CCl)c1
InChIInChI=1S/C15H12ClFN2/c1-19(14-4-2-11(10-18)3-5-14)15-7-12(9-16)6-13(17)8-15/h2-8H,9H2,1H3
InChIKeyRMSRAXQTTYETCD-UHFFFAOYSA-N
XLogP4.20
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.73
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylphenyl)aniline
CID 106530412
4-[(3-bromo-5-fluorophenyl)methyl-methylamino]benzonitrile
CID 79709844
4-[3-(chloromethyl)-5-fluorophenoxy]-3-methoxybenzonitrile
CID 106530597
4-[3-(chloromethyl)-5-fluorophenoxy]-3-fluorobenzonitrile
CID 107666281
4-[4-(bromomethyl)-2,6-difluoro-N-methylanilino]benzonitrile
CID 107083026
2-(4-cyano-N-methylanilino)-5-fluorobenzonitrile
CID 63673596
4-[4-chloro-2-(chloromethyl)-N-methylanilino]benzonitrile
CID 114846631
4-[(5-fluoropyrimidin-2-yl)-methylamino]benzonitrile
CID 104606073
3-(4-fluoro-N-methylanilino)benzonitrile
CID 102816079
3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylbutan-2-yl)aniline
CID 106530471
3-chloro-4-(4-cyano-N-methylanilino)benzonitrile
CID 63094109
3-(chloromethyl)-5-fluoro-N-methyl-N-[(3-methylphenyl)methyl]aniline
CID 106530340

Frequently Asked Questions

What is the IUPAC name of 4-[3-(chloromethyl)-5-fluoro-N-methylanilino]benzonitrile?
The IUPAC name of 4-[3-(chloromethyl)-5-fluoro-N-methylanilino]benzonitrile (CID 106530433) is 4-[3-(chloromethyl)-5-fluoro-N-methylanilino]benzonitrile.
What is the SMILES notation for 4-[3-(chloromethyl)-5-fluoro-N-methylanilino]benzonitrile?
The canonical SMILES for 4-[3-(chloromethyl)-5-fluoro-N-methylanilino]benzonitrile is CN(c1ccc(C#N)cc1)c1cc(F)cc(CCl)c1.
What is the InChIKey of 4-[3-(chloromethyl)-5-fluoro-N-methylanilino]benzonitrile?
The InChIKey is RMSRAXQTTYETCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2/c1-19(14-4-2-11(10-18)3-5-14)15-7-12(9-16)6-13(17)8-15/h2-8H,9H2,1H3.
What are the key properties of 4-[3-(chloromethyl)-5-fluoro-N-methylanilino]benzonitrile?
4-[3-(chloromethyl)-5-fluoro-N-methylanilino]benzonitrile has a molecular weight of 274.73 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)-5-fluoro-N-methylanilino]benzonitrile is sourced from PubChem (CID 106530433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).