2-(5-bromo-2-fluorophenyl)-2-(3-methoxyanilino)propanenitrile

C16H14BrFN2O — CID 82963424

IUPAC2-(5-bromo-2-fluorophenyl)-2-(3-methoxyanilino)propanenitrile
SMILESCOc1cccc(NC(C)(C#N)c2cc(Br)ccc2F)c1
InChIInChI=1S/C16H14BrFN2O/c1-16(10-19,14-8-11(17)6-7-15(14)18)20-12-4-3-5-13(9-12)21-2/h3-9,20H,1-2H3
InChIKeyOIQBSPPDYKYTIP-UHFFFAOYSA-N
MW349.20 g/mol
LogP4.45
Rot. Bonds4

About 2-(5-bromo-2-fluorophenyl)-2-(3-methoxyanilino)propanenitrile

2-(5-bromo-2-fluorophenyl)-2-(3-methoxyanilino)propanenitrile (PubChem CID 82963424) has the molecular formula C16H14BrFN2O and a molecular weight of 349.20 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenyl)-2-(3-methoxyanilino)propanenitrile.

Molecular Properties

Compound Name2-(5-bromo-2-fluorophenyl)-2-(3-methoxyanilino)propanenitrile
PubChem CID82963424
Molecular FormulaC16H14BrFN2O
Molecular Weight349.20 g/mol
Exact Mass348.03
IUPAC Name2-(5-bromo-2-fluorophenyl)-2-(3-methoxyanilino)propanenitrile
SMILESCOc1cccc(NC(C)(C#N)c2cc(Br)ccc2F)c1
InChIInChI=1S/C16H14BrFN2O/c1-16(10-19,14-8-11(17)6-7-15(14)18)20-12-4-3-5-13(9-12)21-2/h3-9,20H,1-2H3
InChIKeyOIQBSPPDYKYTIP-UHFFFAOYSA-N
XLogP4.45
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 ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-2-fluorophenyl)-2-(3-methylanilino)propanenitrile
CID 82964693
2-(4-chlorophenyl)-2-(3-methoxyanilino)propanenitrile
CID 46187811
2-(5-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)propanenitrile
CID 82966921
2-(3-methoxyanilino)-2,3-dimethylbutanenitrile
CID 60990481
2-ethyl-2-(3-methoxyanilino)-3-methylbutanenitrile
CID 54886890
2-ethyl-2-(3-methoxyanilino)pentanenitrile
CID 114079942
N-(4-bromophenyl)-3-methoxyaniline
CID 54467433
2-(2-fluoro-5-methoxyphenyl)-2-hydroxypropanenitrile
CID 83389401
2-(4-bromo-2-tert-butylphenoxy)-N-(3-methoxyphenyl)acetamide
CID 1184414
3-(5-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 61262742
1-(5-bromo-2-fluorophenyl)-1-(2-methoxyphenyl)ethanol
CID 79743336
2-(3-bromo-4-chloroanilino)-2-(4-bromo-2-chlorophenyl)propanenitrile
CID 82776844

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluorophenyl)-2-(3-methoxyanilino)propanenitrile?
The IUPAC name of 2-(5-bromo-2-fluorophenyl)-2-(3-methoxyanilino)propanenitrile (CID 82963424) is 2-(5-bromo-2-fluorophenyl)-2-(3-methoxyanilino)propanenitrile.
What is the SMILES notation for 2-(5-bromo-2-fluorophenyl)-2-(3-methoxyanilino)propanenitrile?
The canonical SMILES for 2-(5-bromo-2-fluorophenyl)-2-(3-methoxyanilino)propanenitrile is COc1cccc(NC(C)(C#N)c2cc(Br)ccc2F)c1.
What is the InChIKey of 2-(5-bromo-2-fluorophenyl)-2-(3-methoxyanilino)propanenitrile?
The InChIKey is OIQBSPPDYKYTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O/c1-16(10-19,14-8-11(17)6-7-15(14)18)20-12-4-3-5-13(9-12)21-2/h3-9,20H,1-2H3.
What are the key properties of 2-(5-bromo-2-fluorophenyl)-2-(3-methoxyanilino)propanenitrile?
2-(5-bromo-2-fluorophenyl)-2-(3-methoxyanilino)propanenitrile has a molecular weight of 349.20 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluorophenyl)-2-(3-methoxyanilino)propanenitrile is sourced from PubChem (CID 82963424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).