2-[(4-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile

C15H12BrFN2 — CID 103760980

IUPAC2-[(4-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
SMILESCc1cc(Br)ccc1NCc1cc(F)ccc1C#N
InChIInChI=1S/C15H12BrFN2/c1-10-6-13(16)3-5-15(10)19-9-12-7-14(17)4-2-11(12)8-18/h2-7,19H,9H2,1H3
InChIKeyHVRHKHBIUBDBIV-UHFFFAOYSA-N
MW319.18 g/mol
LogP4.38
Rot. Bonds3

About 2-[(4-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile

2-[(4-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile (PubChem CID 103760980) has the molecular formula C15H12BrFN2 and a molecular weight of 319.18 g/mol. Its IUPAC name is 2-[(4-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
PubChem CID103760980
Molecular FormulaC15H12BrFN2
Molecular Weight319.18 g/mol
Exact Mass318.02
IUPAC Name2-[(4-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
SMILESCc1cc(Br)ccc1NCc1cc(F)ccc1C#N
InChIInChI=1S/C15H12BrFN2/c1-10-6-13(16)3-5-15(10)19-9-12-7-14(17)4-2-11(12)8-18/h2-7,19H,9H2,1H3
InChIKeyHVRHKHBIUBDBIV-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

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Related Compounds

2-[(2,5-dibromoanilino)methyl]-4-fluorobenzonitrile
CID 107904052
4-bromo-N-[(5-fluoro-2-methylphenyl)methyl]-2-methylaniline
CID 105370653
2-[(2-bromo-5-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 103761123
5-bromo-2-[(2-bromo-5-fluorophenyl)methylamino]benzonitrile
CID 82707599
4-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbenzonitrile
CID 54902973
2-[(2,5-difluoroanilino)methyl]-4-fluorobenzonitrile
CID 103760986
5-bromo-2-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 82707559
2-[(2-bromo-5-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 62307264
4-fluoro-2-[(3-fluoro-4-methylanilino)methyl]benzonitrile
CID 103760969
4-fluoro-2-[(2-methoxyanilino)methyl]benzonitrile
CID 103761075
4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 104843704
2-[(4-chloro-2-methoxy-5-methylanilino)methyl]-4-fluorobenzonitrile
CID 103760975

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(4-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile (CID 103760980) is 2-[(4-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(4-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(4-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile is Cc1cc(Br)ccc1NCc1cc(F)ccc1C#N.
What is the InChIKey of 2-[(4-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile?
The InChIKey is HVRHKHBIUBDBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2/c1-10-6-13(16)3-5-15(10)19-9-12-7-14(17)4-2-11(12)8-18/h2-7,19H,9H2,1H3.
What are the key properties of 2-[(4-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile?
2-[(4-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile 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 2-[(4-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 103760980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).