2-(4-bromo-2-fluorophenyl)-2-[2-(diethylamino)ethylamino]propanenitrile

C15H21BrFN3 — CID 82967784

IUPAC2-(4-bromo-2-fluorophenyl)-2-[2-(diethylamino)ethylamino]propanenitrile
SMILESCCN(CC)CCNC(C)(C#N)c1ccc(Br)cc1F
InChIInChI=1S/C15H21BrFN3/c1-4-20(5-2)9-8-19-15(3,11-18)13-7-6-12(16)10-14(13)17/h6-7,10,19H,4-5,8-9H2,1-3H3
InChIKeyQYRSCLRPCKSOSV-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.26
Rot. Bonds7

About 2-(4-bromo-2-fluorophenyl)-2-[2-(diethylamino)ethylamino]propanenitrile

2-(4-bromo-2-fluorophenyl)-2-[2-(diethylamino)ethylamino]propanenitrile (PubChem CID 82967784) has the molecular formula C15H21BrFN3 and a molecular weight of 342.26 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-2-[2-(diethylamino)ethylamino]propanenitrile.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-2-[2-(diethylamino)ethylamino]propanenitrile
PubChem CID82967784
Molecular FormulaC15H21BrFN3
Molecular Weight342.26 g/mol
Exact Mass341.09
IUPAC Name2-(4-bromo-2-fluorophenyl)-2-[2-(diethylamino)ethylamino]propanenitrile
SMILESCCN(CC)CCNC(C)(C#N)c1ccc(Br)cc1F
InChIInChI=1S/C15H21BrFN3/c1-4-20(5-2)9-8-19-15(3,11-18)13-7-6-12(16)10-14(13)17/h6-7,10,19H,4-5,8-9H2,1-3H3
InChIKeyQYRSCLRPCKSOSV-UHFFFAOYSA-N
XLogP3.26
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2-fluorophenyl)-2-(ethylamino)propanenitrile
CID 82964522
2-(5-bromo-2-fluorophenyl)-2-[2-(diethylamino)ethylamino]propan-1-ol
CID 82973754
2-(5-bromo-2-fluorophenyl)-2-[2-(diethylamino)ethylamino]propanamide
CID 82953788
2-(5-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)propanenitrile
CID 82966921
2-(4-bromo-2-fluorophenyl)-2-(cycloheptylamino)propanenitrile
CID 82967562
2-(4-bromo-2-fluorophenyl)-1-(ethylamino)propan-2-ol
CID 82973789
4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 116527494
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 107332770
5-bromo-N-[2-(diethylamino)ethyl]-2-fluorobenzamide
CID 24691608
2-(3-bromophenyl)-2-[2-(diethylamino)ethylamino]propan-1-ol
CID 61048823
2-(4-bromo-2-fluorophenoxy)-N,N-diethylethanamine
CID 58603321
4-bromo-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine
CID 28902518

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-[2-(diethylamino)ethylamino]propanenitrile?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-[2-(diethylamino)ethylamino]propanenitrile (CID 82967784) is 2-(4-bromo-2-fluorophenyl)-2-[2-(diethylamino)ethylamino]propanenitrile.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-2-[2-(diethylamino)ethylamino]propanenitrile?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-2-[2-(diethylamino)ethylamino]propanenitrile is CCN(CC)CCNC(C)(C#N)c1ccc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-2-[2-(diethylamino)ethylamino]propanenitrile?
The InChIKey is QYRSCLRPCKSOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN3/c1-4-20(5-2)9-8-19-15(3,11-18)13-7-6-12(16)10-14(13)17/h6-7,10,19H,4-5,8-9H2,1-3H3.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-2-[2-(diethylamino)ethylamino]propanenitrile?
2-(4-bromo-2-fluorophenyl)-2-[2-(diethylamino)ethylamino]propanenitrile has a molecular weight of 342.26 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-2-[2-(diethylamino)ethylamino]propanenitrile is sourced from PubChem (CID 82967784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).