2-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpropanenitrile

C12H14BrFN2 — CID 115129621

IUPAC2-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpropanenitrile
SMILESCC(C)(C#N)NCCc1cc(Br)ccc1F
InChIInChI=1S/C12H14BrFN2/c1-12(2,8-15)16-6-5-9-7-10(13)3-4-11(9)14/h3-4,7,16H,5-6H2,1-2H3
InChIKeyKUXLZLPCMIDOQH-UHFFFAOYSA-N
MW285.16 g/mol
LogP3.02
Rot. Bonds4

About 2-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpropanenitrile

2-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpropanenitrile (PubChem CID 115129621) has the molecular formula C12H14BrFN2 and a molecular weight of 285.16 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpropanenitrile
PubChem CID115129621
Molecular FormulaC12H14BrFN2
Molecular Weight285.16 g/mol
Exact Mass284.03
IUPAC Name2-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpropanenitrile
SMILESCC(C)(C#N)NCCc1cc(Br)ccc1F
InChIInChI=1S/C12H14BrFN2/c1-12(2,8-15)16-6-5-9-7-10(13)3-4-11(9)14/h3-4,7,16H,5-6H2,1-2H3
InChIKeyKUXLZLPCMIDOQH-UHFFFAOYSA-N
XLogP3.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.16
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-1,2-diamine
CID 115136189
2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropanenitrile
CID 115129813
2-[2-(5-bromo-2-fluorophenyl)ethylamino]propanenitrile
CID 115130446
2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]-2-methylpropanenitrile
CID 115129623
6-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carbonitrile
CID 115143395
N-[2-(5-bromo-2-fluorophenyl)ethyl]propan-2-amine
CID 62548311
N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-methylethane-1,2-diamine
CID 115196046
3-[2-(5-bromo-2-fluorophenyl)ethylamino]pyrazine-2-carbonitrile
CID 133284298
[6-[2-(5-bromo-2-fluorophenyl)ethylamino]pyrimidin-4-yl]cyanamide
CID 115264714
N'-[2-(5-bromo-2-fluorophenyl)ethyl]ethane-1,2-diamine
CID 115195477
N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-cyano-N,2-dimethylpropanamide
CID 115175246
2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile
CID 43674318

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpropanenitrile?
The IUPAC name of 2-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpropanenitrile (CID 115129621) is 2-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 2-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 2-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpropanenitrile is CC(C)(C#N)NCCc1cc(Br)ccc1F.
What is the InChIKey of 2-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpropanenitrile?
The InChIKey is KUXLZLPCMIDOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2/c1-12(2,8-15)16-6-5-9-7-10(13)3-4-11(9)14/h3-4,7,16H,5-6H2,1-2H3.
What are the key properties of 2-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpropanenitrile?
2-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpropanenitrile has a molecular weight of 285.16 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 115129621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).