2-[2-(3-bromophenoxy)ethylamino]-6-fluorobenzonitrile

C15H12BrFN2O — CID 47331206

IUPAC2-[2-(3-bromophenoxy)ethylamino]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1NCCOc1cccc(Br)c1
InChIInChI=1S/C15H12BrFN2O/c16-11-3-1-4-12(9-11)20-8-7-19-15-6-2-5-14(17)13(15)10-18/h1-6,9,19H,7-8H2
InChIKeyLHCASCYRMDCBFB-UHFFFAOYSA-N
MW335.18 g/mol
LogP3.95
Rot. Bonds5

About 2-[2-(3-bromophenoxy)ethylamino]-6-fluorobenzonitrile

2-[2-(3-bromophenoxy)ethylamino]-6-fluorobenzonitrile (PubChem CID 47331206) has the molecular formula C15H12BrFN2O and a molecular weight of 335.18 g/mol. Its IUPAC name is 2-[2-(3-bromophenoxy)ethylamino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-(3-bromophenoxy)ethylamino]-6-fluorobenzonitrile
PubChem CID47331206
Molecular FormulaC15H12BrFN2O
Molecular Weight335.18 g/mol
Exact Mass334.01
IUPAC Name2-[2-(3-bromophenoxy)ethylamino]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1NCCOc1cccc(Br)c1
InChIInChI=1S/C15H12BrFN2O/c16-11-3-1-4-12(9-11)20-8-7-19-15-6-2-5-14(17)13(15)10-18/h1-6,9,19H,7-8H2
InChIKeyLHCASCYRMDCBFB-UHFFFAOYSA-N
XLogP3.95
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-bromophenoxy)ethylamino]benzonitrile
CID 60731326
4-bromo-2-[2-(3-bromophenoxy)ethylamino]benzonitrile
CID 107798049
2-bromo-6-(2-phenoxyethylamino)benzonitrile
CID 114880862
N-[2-(3-bromophenoxy)ethyl]-2-methylsulfanylaniline
CID 107644523
N-[2-(3-bromophenoxy)ethyl]-4-fluoro-2-iodoaniline
CID 79769430
2-[(4-bromo-2-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 43580240
N-[2-(3-bromophenoxy)ethyl]-2-(chloromethyl)aniline
CID 65024389
N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfonyl)aniline
CID 133298261
4-bromo-2-[2-(3-methylphenoxy)ethylamino]benzonitrile
CID 114901682
2-fluoro-6-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]benzonitrile
CID 133398730
N-[2-(3-bromophenoxy)ethyl]-3,5-dichloroaniline
CID 55196746
2-[2-(3,5-difluorophenyl)ethylamino]-6-fluorobenzonitrile
CID 78988425

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenoxy)ethylamino]-6-fluorobenzonitrile?
The IUPAC name of 2-[2-(3-bromophenoxy)ethylamino]-6-fluorobenzonitrile (CID 47331206) is 2-[2-(3-bromophenoxy)ethylamino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[2-(3-bromophenoxy)ethylamino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[2-(3-bromophenoxy)ethylamino]-6-fluorobenzonitrile is N#Cc1c(F)cccc1NCCOc1cccc(Br)c1.
What is the InChIKey of 2-[2-(3-bromophenoxy)ethylamino]-6-fluorobenzonitrile?
The InChIKey is LHCASCYRMDCBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O/c16-11-3-1-4-12(9-11)20-8-7-19-15-6-2-5-14(17)13(15)10-18/h1-6,9,19H,7-8H2.
What are the key properties of 2-[2-(3-bromophenoxy)ethylamino]-6-fluorobenzonitrile?
2-[2-(3-bromophenoxy)ethylamino]-6-fluorobenzonitrile has a molecular weight of 335.18 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenoxy)ethylamino]-6-fluorobenzonitrile is sourced from PubChem (CID 47331206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).