3-[(4-bromo-2,5-difluoroanilino)methyl]pyridine-2-carbonitrile

C13H8BrF2N3 — CID 107610894

IUPAC3-[(4-bromo-2,5-difluoroanilino)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1CNc1cc(F)c(Br)cc1F
InChIInChI=1S/C13H8BrF2N3/c14-9-4-11(16)12(5-10(9)15)19-7-8-2-1-3-18-13(8)6-17/h1-5,19H,7H2
InChIKeyOSMDJBYXWRDQPY-UHFFFAOYSA-N
MW324.13 g/mol
LogP3.61
Rot. Bonds3

About 3-[(4-bromo-2,5-difluoroanilino)methyl]pyridine-2-carbonitrile

3-[(4-bromo-2,5-difluoroanilino)methyl]pyridine-2-carbonitrile (PubChem CID 107610894) has the molecular formula C13H8BrF2N3 and a molecular weight of 324.13 g/mol. Its IUPAC name is 3-[(4-bromo-2,5-difluoroanilino)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(4-bromo-2,5-difluoroanilino)methyl]pyridine-2-carbonitrile
PubChem CID107610894
Molecular FormulaC13H8BrF2N3
Molecular Weight324.13 g/mol
Exact Mass322.99
IUPAC Name3-[(4-bromo-2,5-difluoroanilino)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1CNc1cc(F)c(Br)cc1F
InChIInChI=1S/C13H8BrF2N3/c14-9-4-11(16)12(5-10(9)15)19-7-8-2-1-3-18-13(8)6-17/h1-5,19H,7H2
InChIKeyOSMDJBYXWRDQPY-UHFFFAOYSA-N
XLogP3.61
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 53.61
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

3-[(2,4-difluoroanilino)methyl]pyridine-2-carbonitrile
CID 55128109
3-[(2,3,4-trifluoroanilino)methyl]pyridine-2-carbonitrile
CID 62895867
3-[(4-bromo-2,5-difluoroanilino)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136852790
3-[[2-(trifluoromethoxy)anilino]methyl]pyridine-2-carbonitrile
CID 62895868
3-[(4-cyanoanilino)methyl]pyridine-2-carbonitrile
CID 62894169
4-[(5-bromo-2,4-difluoroanilino)methyl]-3-fluorobenzonitrile
CID 102847201
3-[(2-ethoxyanilino)methyl]pyridine-2-carbonitrile
CID 55128443
3-[(4-cyano-2-methoxyanilino)methyl]pyridine-2-carbonitrile
CID 104848705
5-bromo-4-fluoro-N-[(2-methoxy-3-pyridinyl)methyl]-2-methylaniline
CID 107591882
4-bromo-5-fluoro-1-N-(quinolin-8-ylmethyl)benzene-1,2-diamine
CID 81427965
2-[(4-bromo-2,5-difluoroanilino)methyl]benzoic acid
CID 107613444
4-bromo-N-[(2-cyclopropylphenyl)methyl]-2,5-difluoroaniline
CID 107609725

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,5-difluoroanilino)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(4-bromo-2,5-difluoroanilino)methyl]pyridine-2-carbonitrile (CID 107610894) is 3-[(4-bromo-2,5-difluoroanilino)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(4-bromo-2,5-difluoroanilino)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(4-bromo-2,5-difluoroanilino)methyl]pyridine-2-carbonitrile is N#Cc1ncccc1CNc1cc(F)c(Br)cc1F.
What is the InChIKey of 3-[(4-bromo-2,5-difluoroanilino)methyl]pyridine-2-carbonitrile?
The InChIKey is OSMDJBYXWRDQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2N3/c14-9-4-11(16)12(5-10(9)15)19-7-8-2-1-3-18-13(8)6-17/h1-5,19H,7H2.
What are the key properties of 3-[(4-bromo-2,5-difluoroanilino)methyl]pyridine-2-carbonitrile?
3-[(4-bromo-2,5-difluoroanilino)methyl]pyridine-2-carbonitrile has a molecular weight of 324.13 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2,5-difluoroanilino)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 107610894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).