4-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbenzonitrile

C15H12BrFN2 — CID 54902973

IUPAC4-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1NCc1cc(F)ccc1Br
InChIInChI=1S/C15H12BrFN2/c1-10-6-11(8-18)2-5-15(10)19-9-12-7-13(17)3-4-14(12)16/h2-7,19H,9H2,1H3
InChIKeyMTUNFSBAQCPNFL-UHFFFAOYSA-N
MW319.18 g/mol
LogP4.38
Rot. Bonds3

About 4-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbenzonitrile

4-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbenzonitrile (PubChem CID 54902973) has the molecular formula C15H12BrFN2 and a molecular weight of 319.18 g/mol. Its IUPAC name is 4-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbenzonitrile
PubChem CID54902973
Molecular FormulaC15H12BrFN2
Molecular Weight319.18 g/mol
Exact Mass318.02
IUPAC Name4-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1NCc1cc(F)ccc1Br
InChIInChI=1S/C15H12BrFN2/c1-10-6-11(8-18)2-5-15(10)19-9-12-7-13(17)3-4-14(12)16/h2-7,19H,9H2,1H3
InChIKeyMTUNFSBAQCPNFL-UHFFFAOYSA-N
XLogP4.38
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-[(4-fluoro-2-methylanilino)methyl]benzonitrile
CID 102663936
N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-2-methylaniline
CID 28532250
2-[(4-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
CID 103760980
2-[(2-bromo-5-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 62307264
5-bromo-2-[(2-bromo-5-fluorophenyl)methylamino]benzonitrile
CID 82707599
3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 43786547
3-[(2-bromo-5-chlorophenyl)methylamino]-4-methylbenzonitrile
CID 66160570
3-[(2-bromo-5-methoxyphenyl)methylamino]-4-methylbenzonitrile
CID 65323502
4-bromo-N-[(5-fluoro-2-methylphenyl)methyl]-2-methylaniline
CID 105370653
N-[(2-bromo-5-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline
CID 104726869
N-[(2-bromo-5-fluorophenyl)methyl]-2,3,4-trifluoroaniline
CID 28574347
2-[(2-bromo-5-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 103761123

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbenzonitrile?
The IUPAC name of 4-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbenzonitrile (CID 54902973) is 4-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbenzonitrile?
The canonical SMILES for 4-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbenzonitrile is Cc1cc(C#N)ccc1NCc1cc(F)ccc1Br.
What is the InChIKey of 4-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbenzonitrile?
The InChIKey is MTUNFSBAQCPNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2/c1-10-6-11(8-18)2-5-15(10)19-9-12-7-13(17)3-4-14(12)16/h2-7,19H,9H2,1H3.
What are the key properties of 4-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbenzonitrile?
4-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbenzonitrile has a molecular weight of 319.18 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbenzonitrile is sourced from PubChem (CID 54902973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).