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

C10H9BrF2N2 — CID 65467644

IUPAC4-(4-bromo-2,6-difluoroanilino)butanenitrile
SMILESN#CCCCNc1c(F)cc(Br)cc1F
InChIInChI=1S/C10H9BrF2N2/c11-7-5-8(12)10(9(13)6-7)15-4-2-1-3-14/h5-6,15H,1-2,4H2
InChIKeyXJUQEZFMHZSMPD-UHFFFAOYSA-N
MW275.10 g/mol
LogP3.44
Rot. Bonds4

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

4-(4-bromo-2,6-difluoroanilino)butanenitrile (PubChem CID 65467644) has the molecular formula C10H9BrF2N2 and a molecular weight of 275.10 g/mol. Its IUPAC name is 4-(4-bromo-2,6-difluoroanilino)butanenitrile.

Molecular Properties

Compound Name4-(4-bromo-2,6-difluoroanilino)butanenitrile
PubChem CID65467644
Molecular FormulaC10H9BrF2N2
Molecular Weight275.10 g/mol
Exact Mass273.99
IUPAC Name4-(4-bromo-2,6-difluoroanilino)butanenitrile
SMILESN#CCCCNc1c(F)cc(Br)cc1F
InChIInChI=1S/C10H9BrF2N2/c11-7-5-8(12)10(9(13)6-7)15-4-2-1-3-14/h5-6,15H,1-2,4H2
InChIKeyXJUQEZFMHZSMPD-UHFFFAOYSA-N
XLogP3.44
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromo-2,6-difluoroanilino)methyl]-3,3,3-trifluoropropanenitrile
CID 103367352
4-bromo-2,6-difluoro-N-(2-methylpropyl)aniline
CID 65468716
3-(4-bromo-2,6-difluoroanilino)-2-phenylpropanenitrile
CID 65467468
3-(2-chloro-4,6-difluoroanilino)propanenitrile
CID 83081189
3,5-difluoro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 79040621
4-bromo-N-(2-ethylbutyl)-2,6-difluoroaniline
CID 65467183
4-bromo-N-(2-tert-butylsulfonylethyl)-2,6-difluoroaniline
CID 106723891
5-(2,4-difluoroanilino)pentanenitrile
CID 60679330
1-[(4-bromo-2,6-difluoroanilino)methyl]cycloheptan-1-ol
CID 65469763
4-bromo-2,6-difluoro-N-(2-methylbutyl)aniline
CID 65468335
4-bromo-2,6-difluoro-N-prop-2-enylaniline
CID 65469758
2-(2,4-dibromo-6-fluorophenyl)acetonitrile
CID 2773983

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,6-difluoroanilino)butanenitrile?
The IUPAC name of 4-(4-bromo-2,6-difluoroanilino)butanenitrile (CID 65467644) is 4-(4-bromo-2,6-difluoroanilino)butanenitrile.
What is the SMILES notation for 4-(4-bromo-2,6-difluoroanilino)butanenitrile?
The canonical SMILES for 4-(4-bromo-2,6-difluoroanilino)butanenitrile is N#CCCCNc1c(F)cc(Br)cc1F.
What is the InChIKey of 4-(4-bromo-2,6-difluoroanilino)butanenitrile?
The InChIKey is XJUQEZFMHZSMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2N2/c11-7-5-8(12)10(9(13)6-7)15-4-2-1-3-14/h5-6,15H,1-2,4H2.
What are the key properties of 4-(4-bromo-2,6-difluoroanilino)butanenitrile?
4-(4-bromo-2,6-difluoroanilino)butanenitrile has a molecular weight of 275.10 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,6-difluoroanilino)butanenitrile is sourced from PubChem (CID 65467644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).