3-bromo-4-(4-fluoro-2-methoxyanilino)benzonitrile

C14H10BrFN2O — CID 82798283

IUPAC3-bromo-4-(4-fluoro-2-methoxyanilino)benzonitrile
SMILESCOc1cc(F)ccc1Nc1ccc(C#N)cc1Br
InChIInChI=1S/C14H10BrFN2O/c1-19-14-7-10(16)3-5-13(14)18-12-4-2-9(8-17)6-11(12)15/h2-7,18H,1H3
InChIKeyGERXMSMUTVDMKZ-UHFFFAOYSA-N
MW321.15 g/mol
LogP4.21
Rot. Bonds3

About 3-bromo-4-(4-fluoro-2-methoxyanilino)benzonitrile

3-bromo-4-(4-fluoro-2-methoxyanilino)benzonitrile (PubChem CID 82798283) has the molecular formula C14H10BrFN2O and a molecular weight of 321.15 g/mol. Its IUPAC name is 3-bromo-4-(4-fluoro-2-methoxyanilino)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(4-fluoro-2-methoxyanilino)benzonitrile
PubChem CID82798283
Molecular FormulaC14H10BrFN2O
Molecular Weight321.15 g/mol
Exact Mass320.00
IUPAC Name3-bromo-4-(4-fluoro-2-methoxyanilino)benzonitrile
SMILESCOc1cc(F)ccc1Nc1ccc(C#N)cc1Br
InChIInChI=1S/C14H10BrFN2O/c1-19-14-7-10(16)3-5-13(14)18-12-4-2-9(8-17)6-11(12)15/h2-7,18H,1H3
InChIKeyGERXMSMUTVDMKZ-UHFFFAOYSA-N
XLogP4.21
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.15
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-(2-bromo-4-fluoroanilino)-3-chlorobenzonitrile
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2-bromo-N-(4-cyano-2-methoxyphenyl)-4-fluorobenzamide
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4-(4-amino-2,6-difluoroanilino)-3-methoxybenzonitrile
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3-bromo-4-(2,4-dibromoanilino)benzonitrile
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ethane;3-methoxy-4-(methylamino)benzonitrile
CID 176701430
(4-fluoro-2-methoxyphenyl)cyanamide
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-fluoro-2-methoxyanilino)benzonitrile?
The IUPAC name of 3-bromo-4-(4-fluoro-2-methoxyanilino)benzonitrile (CID 82798283) is 3-bromo-4-(4-fluoro-2-methoxyanilino)benzonitrile.
What is the SMILES notation for 3-bromo-4-(4-fluoro-2-methoxyanilino)benzonitrile?
The canonical SMILES for 3-bromo-4-(4-fluoro-2-methoxyanilino)benzonitrile is COc1cc(F)ccc1Nc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-(4-fluoro-2-methoxyanilino)benzonitrile?
The InChIKey is GERXMSMUTVDMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O/c1-19-14-7-10(16)3-5-13(14)18-12-4-2-9(8-17)6-11(12)15/h2-7,18H,1H3.
What are the key properties of 3-bromo-4-(4-fluoro-2-methoxyanilino)benzonitrile?
3-bromo-4-(4-fluoro-2-methoxyanilino)benzonitrile has a molecular weight of 321.15 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-fluoro-2-methoxyanilino)benzonitrile is sourced from PubChem (CID 82798283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).