2-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-methoxybenzonitrile

C16H14BrFN2O — CID 107466874

IUPAC2-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1NC(C)c1cc(Br)ccc1F
InChIInChI=1S/C16H14BrFN2O/c1-10(13-8-12(17)6-7-14(13)18)20-16-11(9-19)4-3-5-15(16)21-2/h3-8,10,20H,1-2H3
InChIKeyLHNQGBHBTOAXKJ-UHFFFAOYSA-N
MW349.20 g/mol
LogP4.64
Rot. Bonds4

About 2-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-methoxybenzonitrile

2-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-methoxybenzonitrile (PubChem CID 107466874) has the molecular formula C16H14BrFN2O and a molecular weight of 349.20 g/mol. Its IUPAC name is 2-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-methoxybenzonitrile
PubChem CID107466874
Molecular FormulaC16H14BrFN2O
Molecular Weight349.20 g/mol
Exact Mass348.03
IUPAC Name2-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1NC(C)c1cc(Br)ccc1F
InChIInChI=1S/C16H14BrFN2O/c1-10(13-8-12(17)6-7-14(13)18)20-16-11(9-19)4-3-5-15(16)21-2/h3-8,10,20H,1-2H3
InChIKeyLHNQGBHBTOAXKJ-UHFFFAOYSA-N
XLogP4.64
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-bromophenyl)propylamino]-3-methoxybenzonitrile
CID 107466745
4-bromo-2-[1-(2-fluorophenyl)ethylamino]benzonitrile
CID 114901600
5-bromo-2-[1-(2-fluorophenyl)ethylamino]benzonitrile
CID 82708478
5-bromo-N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-fluoroaniline
CID 82963196
3-methoxy-2-[(1-methoxy-3-methylbutan-2-yl)amino]benzonitrile
CID 107466948
2-[(3,4-difluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107466691
3-methoxy-2-[1-(1-methylpyrazol-4-yl)ethylamino]benzonitrile
CID 107466706
2-[(3-bromo-2,6-difluorophenyl)methylamino]-3-methoxybenzonitrile
CID 106263819
2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-methoxybenzonitrile
CID 107469806
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-iodoaniline
CID 82962732
2-(1-ethoxypropan-2-ylamino)-3-methoxybenzonitrile
CID 107466942
3-methoxy-2-(1-phenylpropan-2-ylamino)benzonitrile
CID 107466700

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-methoxybenzonitrile?
The IUPAC name of 2-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-methoxybenzonitrile (CID 107466874) is 2-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-methoxybenzonitrile.
What is the SMILES notation for 2-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-methoxybenzonitrile?
The canonical SMILES for 2-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-methoxybenzonitrile is COc1cccc(C#N)c1NC(C)c1cc(Br)ccc1F.
What is the InChIKey of 2-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-methoxybenzonitrile?
The InChIKey is LHNQGBHBTOAXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O/c1-10(13-8-12(17)6-7-14(13)18)20-16-11(9-19)4-3-5-15(16)21-2/h3-8,10,20H,1-2H3.
What are the key properties of 2-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-methoxybenzonitrile?
2-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-methoxybenzonitrile has a molecular weight of 349.20 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromo-2-fluorophenyl)ethylamino]-3-methoxybenzonitrile is sourced from PubChem (CID 107466874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).