2-(2-bromo-4,6-difluoroanilino)acetonitrile

C8H5BrF2N2 — CID 43168321

IUPAC2-(2-bromo-4,6-difluoroanilino)acetonitrile
SMILESN#CCNc1c(F)cc(F)cc1Br
InChIInChI=1S/C8H5BrF2N2/c9-6-3-5(10)4-7(11)8(6)13-2-1-12/h3-4,13H,2H2
InChIKeyPHYLCLNZMIOFJP-UHFFFAOYSA-N
MW247.04 g/mol
LogP2.66
Rot. Bonds2

About 2-(2-bromo-4,6-difluoroanilino)acetonitrile

2-(2-bromo-4,6-difluoroanilino)acetonitrile (PubChem CID 43168321) has the molecular formula C8H5BrF2N2 and a molecular weight of 247.04 g/mol. Its IUPAC name is 2-(2-bromo-4,6-difluoroanilino)acetonitrile.

Molecular Properties

Compound Name2-(2-bromo-4,6-difluoroanilino)acetonitrile
PubChem CID43168321
Molecular FormulaC8H5BrF2N2
Molecular Weight247.04 g/mol
Exact Mass245.96
IUPAC Name2-(2-bromo-4,6-difluoroanilino)acetonitrile
SMILESN#CCNc1c(F)cc(F)cc1Br
InChIInChI=1S/C8H5BrF2N2/c9-6-3-5(10)4-7(11)8(6)13-2-1-12/h3-4,13H,2H2
InChIKeyPHYLCLNZMIOFJP-UHFFFAOYSA-N
XLogP2.66
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.04
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-ethyl-4,6-difluoroaniline
CID 43347584
2-bromo-4,6-difluoro-N-propylaniline
CID 43168257
2-bromo-4,6-difluoro-N-pentylaniline
CID 43347538
(2S)-1-(2-bromo-4,6-difluoroanilino)propan-2-ol
CID 106931841
2-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,6-difluoroaniline
CID 43775017
5-[(2-bromo-4,6-difluoroanilino)methyl]thiophene-3-carbonitrile
CID 79613828
2-(2,3,5-trifluoroanilino)acetonitrile
CID 62810613
2-bromo-4,6-difluoro-N-[(4-methylphenyl)methyl]aniline
CID 43168289
2-bromo-4,6-difluoro-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43775035
2-bromo-4,6-difluoro-N-(3-methylbut-3-enyl)aniline
CID 114472022
N-(2-bromo-4,6-difluorophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 114525080
2-bromo-4,6-difluoro-N-[(5-methyl-3-pyridinyl)methyl]aniline
CID 102880726

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,6-difluoroanilino)acetonitrile?
The IUPAC name of 2-(2-bromo-4,6-difluoroanilino)acetonitrile (CID 43168321) is 2-(2-bromo-4,6-difluoroanilino)acetonitrile.
What is the SMILES notation for 2-(2-bromo-4,6-difluoroanilino)acetonitrile?
The canonical SMILES for 2-(2-bromo-4,6-difluoroanilino)acetonitrile is N#CCNc1c(F)cc(F)cc1Br.
What is the InChIKey of 2-(2-bromo-4,6-difluoroanilino)acetonitrile?
The InChIKey is PHYLCLNZMIOFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2N2/c9-6-3-5(10)4-7(11)8(6)13-2-1-12/h3-4,13H,2H2.
What are the key properties of 2-(2-bromo-4,6-difluoroanilino)acetonitrile?
2-(2-bromo-4,6-difluoroanilino)acetonitrile has a molecular weight of 247.04 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,6-difluoroanilino)acetonitrile is sourced from PubChem (CID 43168321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).