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

C15H12BrFN2 — CID 62307264

IUPAC2-[(2-bromo-5-fluorophenyl)methylamino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(NCc2cc(F)ccc2Br)c1
InChIInChI=1S/C15H12BrFN2/c1-10-2-3-11(8-18)15(6-10)19-9-12-7-13(17)4-5-14(12)16/h2-7,19H,9H2,1H3
InChIKeyFVLAWAOJXHHPHH-UHFFFAOYSA-N
MW319.18 g/mol
LogP4.38
Rot. Bonds3

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

2-[(2-bromo-5-fluorophenyl)methylamino]-4-methylbenzonitrile (PubChem CID 62307264) has the molecular formula C15H12BrFN2 and a molecular weight of 319.18 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)methylamino]-4-methylbenzonitrile.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)methylamino]-4-methylbenzonitrile
PubChem CID62307264
Molecular FormulaC15H12BrFN2
Molecular Weight319.18 g/mol
Exact Mass318.02
IUPAC Name2-[(2-bromo-5-fluorophenyl)methylamino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(NCc2cc(F)ccc2Br)c1
InChIInChI=1S/C15H12BrFN2/c1-10-2-3-11(8-18)15(6-10)19-9-12-7-13(17)4-5-14(12)16/h2-7,19H,9H2,1H3
InChIKeyFVLAWAOJXHHPHH-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-bromo-5-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 103761123
5-bromo-2-[(2-bromo-5-fluorophenyl)methylamino]benzonitrile
CID 82707599
2-[(2-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 62308969
4-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbenzonitrile
CID 54902973
2-[(2,5-dibromoanilino)methyl]-4-fluorobenzonitrile
CID 107904052
2-(2-bromo-4-fluoroanilino)-4-methylbenzonitrile
CID 63510593
N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-2-methylaniline
CID 28532250
2-[(2-bromo-5-methylanilino)methyl]benzonitrile
CID 103865844
2-[(4-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
CID 103760980
4-bromo-2-[(2,5-dimethylphenyl)methylamino]benzonitrile
CID 107797250
2-[(2,5-dimethylphenyl)methylamino]-5-fluorobenzonitrile
CID 82016482
4-bromo-2-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107797851

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenyl)methylamino]-4-methylbenzonitrile?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)methylamino]-4-methylbenzonitrile (CID 62307264) is 2-[(2-bromo-5-fluorophenyl)methylamino]-4-methylbenzonitrile.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)methylamino]-4-methylbenzonitrile?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)methylamino]-4-methylbenzonitrile is Cc1ccc(C#N)c(NCc2cc(F)ccc2Br)c1.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)methylamino]-4-methylbenzonitrile?
The InChIKey is FVLAWAOJXHHPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2/c1-10-2-3-11(8-18)15(6-10)19-9-12-7-13(17)4-5-14(12)16/h2-7,19H,9H2,1H3.
What are the key properties of 2-[(2-bromo-5-fluorophenyl)methylamino]-4-methylbenzonitrile?
2-[(2-bromo-5-fluorophenyl)methylamino]-4-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 2-[(2-bromo-5-fluorophenyl)methylamino]-4-methylbenzonitrile is sourced from PubChem (CID 62307264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).