2-(4-bromo-3-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetonitrile

C12H15BrFN3 — CID 81437582

IUPAC2-(4-bromo-3-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetonitrile
SMILESCN(C)CCNC(C#N)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H15BrFN3/c1-17(2)6-5-16-12(8-15)9-3-4-10(13)11(14)7-9/h3-4,7,12,16H,5-6H2,1-2H3
InChIKeyFDADAYZEHRUMND-UHFFFAOYSA-N
MW300.18 g/mol
LogP2.30
Rot. Bonds5

About 2-(4-bromo-3-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetonitrile

2-(4-bromo-3-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetonitrile (PubChem CID 81437582) has the molecular formula C12H15BrFN3 and a molecular weight of 300.18 g/mol. Its IUPAC name is 2-(4-bromo-3-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-3-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetonitrile
PubChem CID81437582
Molecular FormulaC12H15BrFN3
Molecular Weight300.18 g/mol
Exact Mass299.04
IUPAC Name2-(4-bromo-3-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetonitrile
SMILESCN(C)CCNC(C#N)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H15BrFN3/c1-17(2)6-5-16-12(8-15)9-3-4-10(13)11(14)7-9/h3-4,7,12,16H,5-6H2,1-2H3
InChIKeyFDADAYZEHRUMND-UHFFFAOYSA-N
XLogP2.30
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-fluorophenyl)-2-(propylamino)acetonitrile
CID 43115216
2-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile
CID 55104852
2-[2-(dimethylamino)ethylamino]-2-(4-methoxyphenyl)acetonitrile
CID 54889344
N-[1-(3-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 43754836
2-(2-bromoanilino)-2-(4-bromo-3-fluorophenyl)acetonitrile
CID 81436975
2-(3,4-difluorophenyl)-2-(ethylamino)acetonitrile
CID 43115122
2-[3-(dimethylamino)propylamino]-2-(4-methylphenyl)acetonitrile
CID 112500742
2-(4-fluoro-3-methylphenyl)-2-(propylamino)acetonitrile
CID 62121158
2-(3-fluoro-4-methylphenyl)-2-(prop-2-enylamino)acetonitrile
CID 63648622
2-[2-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]ethylamino]-2-[4-(dimethylamino)phenyl]acetonitrile
CID 4253042
2-[cyano-[2-(dimethylamino)ethylamino]methyl]benzonitrile
CID 114017997
2-(4-fluoro-3-methylphenyl)-2-(2-hydroxyethylamino)acetonitrile
CID 62587497

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetonitrile?
The IUPAC name of 2-(4-bromo-3-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetonitrile (CID 81437582) is 2-(4-bromo-3-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetonitrile.
What is the SMILES notation for 2-(4-bromo-3-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetonitrile?
The canonical SMILES for 2-(4-bromo-3-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetonitrile is CN(C)CCNC(C#N)c1ccc(Br)c(F)c1.
What is the InChIKey of 2-(4-bromo-3-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetonitrile?
The InChIKey is FDADAYZEHRUMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3/c1-17(2)6-5-16-12(8-15)9-3-4-10(13)11(14)7-9/h3-4,7,12,16H,5-6H2,1-2H3.
What are the key properties of 2-(4-bromo-3-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetonitrile?
2-(4-bromo-3-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetonitrile has a molecular weight of 300.18 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetonitrile is sourced from PubChem (CID 81437582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).