5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile

C15H11BrF2N2O — CID 103843095

IUPAC5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNc2cc(F)c(Br)cc2F)cc1C#N
InChIInChI=1S/C15H11BrF2N2O/c1-21-15-3-2-9(4-10(15)7-19)8-20-14-6-12(17)11(16)5-13(14)18/h2-6,20H,8H2,1H3
InChIKeyNKVZZCRRYSOWEC-UHFFFAOYSA-N
MW353.17 g/mol
LogP4.22
Rot. Bonds4

About 5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile

5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile (PubChem CID 103843095) has the molecular formula C15H11BrF2N2O and a molecular weight of 353.17 g/mol. Its IUPAC name is 5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
PubChem CID103843095
Molecular FormulaC15H11BrF2N2O
Molecular Weight353.17 g/mol
Exact Mass352.00
IUPAC Name5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNc2cc(F)c(Br)cc2F)cc1C#N
InChIInChI=1S/C15H11BrF2N2O/c1-21-15-3-2-9(4-10(15)7-19)8-20-14-6-12(17)11(16)5-13(14)18/h2-6,20H,8H2,1H3
InChIKeyNKVZZCRRYSOWEC-UHFFFAOYSA-N
XLogP4.22
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336157
5-[(2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336388
5-[(4-bromo-2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65468920
5-[(2,5-dibromoanilino)methyl]-2-methoxybenzonitrile
CID 65341283
5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile
CID 65341007
5-bromo-2,4-difluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 102853055
5-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorobenzonitrile
CID 102847184
5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65341093
5-bromo-N-[(3-chloro-4-methoxyphenyl)methyl]-2,4-difluoroaniline
CID 102852974
5-[(2,5-dimethylanilino)methyl]-2-methoxybenzonitrile
CID 65335959
4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile
CID 78916209
5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756742

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile (CID 103843095) is 5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile is COc1ccc(CNc2cc(F)c(Br)cc2F)cc1C#N.
What is the InChIKey of 5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile?
The InChIKey is NKVZZCRRYSOWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N2O/c1-21-15-3-2-9(4-10(15)7-19)8-20-14-6-12(17)11(16)5-13(14)18/h2-6,20H,8H2,1H3.
What are the key properties of 5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile?
5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile has a molecular weight of 353.17 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 103843095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).