2-[(2-bromophenyl)methyl-methylamino]-6-fluorobenzonitrile

C15H12BrFN2 — CID 55387501

IUPAC2-[(2-bromophenyl)methyl-methylamino]-6-fluorobenzonitrile
SMILESCN(Cc1ccccc1Br)c1cccc(F)c1C#N
InChIInChI=1S/C15H12BrFN2/c1-19(10-11-5-2-3-6-13(11)16)15-8-4-7-14(17)12(15)9-18/h2-8H,10H2,1H3
InChIKeyBFXURZRRNWCNQZ-UHFFFAOYSA-N
MW319.18 g/mol
LogP4.10
Rot. Bonds3

About 2-[(2-bromophenyl)methyl-methylamino]-6-fluorobenzonitrile

2-[(2-bromophenyl)methyl-methylamino]-6-fluorobenzonitrile (PubChem CID 55387501) has the molecular formula C15H12BrFN2 and a molecular weight of 319.18 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl-methylamino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl-methylamino]-6-fluorobenzonitrile
PubChem CID55387501
Molecular FormulaC15H12BrFN2
Molecular Weight319.18 g/mol
Exact Mass318.02
IUPAC Name2-[(2-bromophenyl)methyl-methylamino]-6-fluorobenzonitrile
SMILESCN(Cc1ccccc1Br)c1cccc(F)c1C#N
InChIInChI=1S/C15H12BrFN2/c1-19(10-11-5-2-3-6-13(11)16)15-8-4-7-14(17)12(15)9-18/h2-8H,10H2,1H3
InChIKeyBFXURZRRNWCNQZ-UHFFFAOYSA-N
XLogP4.10
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl-methylamino]-6-fluorobenzonitrile?
The IUPAC name of 2-[(2-bromophenyl)methyl-methylamino]-6-fluorobenzonitrile (CID 55387501) is 2-[(2-bromophenyl)methyl-methylamino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(2-bromophenyl)methyl-methylamino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(2-bromophenyl)methyl-methylamino]-6-fluorobenzonitrile is CN(Cc1ccccc1Br)c1cccc(F)c1C#N.
What is the InChIKey of 2-[(2-bromophenyl)methyl-methylamino]-6-fluorobenzonitrile?
The InChIKey is BFXURZRRNWCNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2/c1-19(10-11-5-2-3-6-13(11)16)15-8-4-7-14(17)12(15)9-18/h2-8H,10H2,1H3.
What are the key properties of 2-[(2-bromophenyl)methyl-methylamino]-6-fluorobenzonitrile?
2-[(2-bromophenyl)methyl-methylamino]-6-fluorobenzonitrile has a molecular weight of 319.18 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl-methylamino]-6-fluorobenzonitrile is sourced from PubChem (CID 55387501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).