2-(4-bromo-2-fluorophenyl)-2-(ethylamino)propanenitrile

C11H12BrFN2 — CID 82964522

IUPAC2-(4-bromo-2-fluorophenyl)-2-(ethylamino)propanenitrile
SMILESCCNC(C)(C#N)c1ccc(Br)cc1F
InChIInChI=1S/C11H12BrFN2/c1-3-15-11(2,7-14)9-5-4-8(12)6-10(9)13/h4-6,15H,3H2,1-2H3
InChIKeyDKLNAZPYGLWTPA-UHFFFAOYSA-N
MW271.13 g/mol
LogP2.94
Rot. Bonds3

About 2-(4-bromo-2-fluorophenyl)-2-(ethylamino)propanenitrile

2-(4-bromo-2-fluorophenyl)-2-(ethylamino)propanenitrile (PubChem CID 82964522) has the molecular formula C11H12BrFN2 and a molecular weight of 271.13 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-2-(ethylamino)propanenitrile.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-2-(ethylamino)propanenitrile
PubChem CID82964522
Molecular FormulaC11H12BrFN2
Molecular Weight271.13 g/mol
Exact Mass270.02
IUPAC Name2-(4-bromo-2-fluorophenyl)-2-(ethylamino)propanenitrile
SMILESCCNC(C)(C#N)c1ccc(Br)cc1F
InChIInChI=1S/C11H12BrFN2/c1-3-15-11(2,7-14)9-5-4-8(12)6-10(9)13/h4-6,15H,3H2,1-2H3
InChIKeyDKLNAZPYGLWTPA-UHFFFAOYSA-N
XLogP2.94
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.13
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-(ethylamino)propanenitrile?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-(ethylamino)propanenitrile (CID 82964522) is 2-(4-bromo-2-fluorophenyl)-2-(ethylamino)propanenitrile.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-2-(ethylamino)propanenitrile?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-2-(ethylamino)propanenitrile is CCNC(C)(C#N)c1ccc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-2-(ethylamino)propanenitrile?
The InChIKey is DKLNAZPYGLWTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2/c1-3-15-11(2,7-14)9-5-4-8(12)6-10(9)13/h4-6,15H,3H2,1-2H3.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-2-(ethylamino)propanenitrile?
2-(4-bromo-2-fluorophenyl)-2-(ethylamino)propanenitrile has a molecular weight of 271.13 g/mol, XLogP of 2.94, 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-fluorophenyl)-2-(ethylamino)propanenitrile is sourced from PubChem (CID 82964522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).