4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile

C15H12ClFN2 — CID 103768039

IUPAC4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile
SMILESCc1ccc(Cl)c(NCc2ccc(C#N)cc2F)c1
InChIInChI=1S/C15H12ClFN2/c1-10-2-5-13(16)15(6-10)19-9-12-4-3-11(8-18)7-14(12)17/h2-7,19H,9H2,1H3
InChIKeyBXXCGQZNYUSPHC-UHFFFAOYSA-N
MW274.73 g/mol
LogP4.27
Rot. Bonds3

About 4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile

4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile (PubChem CID 103768039) has the molecular formula C15H12ClFN2 and a molecular weight of 274.73 g/mol. Its IUPAC name is 4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile
PubChem CID103768039
Molecular FormulaC15H12ClFN2
Molecular Weight274.73 g/mol
Exact Mass274.07
IUPAC Name4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile
SMILESCc1ccc(Cl)c(NCc2ccc(C#N)cc2F)c1
InChIInChI=1S/C15H12ClFN2/c1-10-2-5-13(16)15(6-10)19-9-12-4-3-11(8-18)7-14(12)17/h2-7,19H,9H2,1H3
InChIKeyBXXCGQZNYUSPHC-UHFFFAOYSA-N
XLogP4.27
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.73
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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-fluoro-5-methylanilino)methyl]benzonitrile
CID 102663988
2-chloro-N-[(2-fluoro-5-methylphenyl)methyl]-5-methylaniline
CID 114053971
3-chloro-4-[(2-chloro-5-fluoroanilino)methyl]benzonitrile
CID 107528339
3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107807744
4-[(4-chloro-2-cyanoanilino)methyl]-3-fluorobenzonitrile
CID 63359487
3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile
CID 106862565
3-fluoro-4-[(3-fluoro-5-methylanilino)methyl]benzonitrile
CID 79054750
3-[(5-bromo-2-chloroanilino)methyl]-4-fluorobenzonitrile
CID 62914878
3-fluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 63359185
4-[(2,6-dibromo-4-methylanilino)methyl]-3-fluorobenzonitrile
CID 28991488

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile (CID 103768039) is 4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile is Cc1ccc(Cl)c(NCc2ccc(C#N)cc2F)c1.
What is the InChIKey of 4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile?
The InChIKey is BXXCGQZNYUSPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2/c1-10-2-5-13(16)15(6-10)19-9-12-4-3-11(8-18)7-14(12)17/h2-7,19H,9H2,1H3.
What are the key properties of 4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile?
4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile has a molecular weight of 274.73 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 103768039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).