3-(4-bromo-2,6-difluoroanilino)-2-phenylpropanenitrile

C15H11BrF2N2 — CID 65467468

IUPAC3-(4-bromo-2,6-difluoroanilino)-2-phenylpropanenitrile
SMILESN#CC(CNc1c(F)cc(Br)cc1F)c1ccccc1
InChIInChI=1S/C15H11BrF2N2/c16-12-6-13(17)15(14(18)7-12)20-9-11(8-19)10-4-2-1-3-5-10/h1-7,11,20H,9H2
InChIKeyUHSVAWHBMVQPSA-UHFFFAOYSA-N
MW337.17 g/mol
LogP4.45
Rot. Bonds4

About 3-(4-bromo-2,6-difluoroanilino)-2-phenylpropanenitrile

3-(4-bromo-2,6-difluoroanilino)-2-phenylpropanenitrile (PubChem CID 65467468) has the molecular formula C15H11BrF2N2 and a molecular weight of 337.17 g/mol. Its IUPAC name is 3-(4-bromo-2,6-difluoroanilino)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(4-bromo-2,6-difluoroanilino)-2-phenylpropanenitrile
PubChem CID65467468
Molecular FormulaC15H11BrF2N2
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name3-(4-bromo-2,6-difluoroanilino)-2-phenylpropanenitrile
SMILESN#CC(CNc1c(F)cc(Br)cc1F)c1ccccc1
InChIInChI=1S/C15H11BrF2N2/c16-12-6-13(17)15(14(18)7-12)20-9-11(8-19)10-4-2-1-3-5-10/h1-7,11,20H,9H2
InChIKeyUHSVAWHBMVQPSA-UHFFFAOYSA-N
XLogP4.45
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-bromo-2-fluoroanilino)-2-phenylpropanenitrile
CID 64537416
3-(2,6-dibromo-4-methylanilino)-2-phenylpropanenitrile
CID 64537621
4-bromo-2,6-difluoro-N-(2-phenylpropyl)aniline
CID 65470059
4-bromo-2,6-difluoro-N-(3-methyl-2-phenylbutyl)aniline
CID 107876218
3-(2-bromo-4-chloroanilino)-2-phenylpropanenitrile
CID 81270267
2-[(4-bromo-2,6-difluoroanilino)methyl]-3,3,3-trifluoropropanenitrile
CID 103367352
3-(2-methylsulfanylanilino)-2-phenylpropanenitrile
CID 107644775
N-benzyl-4-bromo-2,6-difluoroaniline
CID 65469115
4-bromo-2,6-difluoro-N-(2-methylpropyl)aniline
CID 65468716
3-(3-chloro-2-fluoroanilino)-2-phenylpropanenitrile
CID 64537008
3-(tert-butylamino)-2-phenylpropanenitrile
CID 64536204
4-(4-bromo-2,6-difluoroanilino)butanenitrile
CID 65467644

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,6-difluoroanilino)-2-phenylpropanenitrile?
The IUPAC name of 3-(4-bromo-2,6-difluoroanilino)-2-phenylpropanenitrile (CID 65467468) is 3-(4-bromo-2,6-difluoroanilino)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(4-bromo-2,6-difluoroanilino)-2-phenylpropanenitrile?
The canonical SMILES for 3-(4-bromo-2,6-difluoroanilino)-2-phenylpropanenitrile is N#CC(CNc1c(F)cc(Br)cc1F)c1ccccc1.
What is the InChIKey of 3-(4-bromo-2,6-difluoroanilino)-2-phenylpropanenitrile?
The InChIKey is UHSVAWHBMVQPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N2/c16-12-6-13(17)15(14(18)7-12)20-9-11(8-19)10-4-2-1-3-5-10/h1-7,11,20H,9H2.
What are the key properties of 3-(4-bromo-2,6-difluoroanilino)-2-phenylpropanenitrile?
3-(4-bromo-2,6-difluoroanilino)-2-phenylpropanenitrile has a molecular weight of 337.17 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,6-difluoroanilino)-2-phenylpropanenitrile is sourced from PubChem (CID 65467468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).