5-bromo-2-[[4-(difluoromethyl)phenyl]methylamino]benzonitrile

C15H11BrF2N2 — CID 82702421

IUPAC5-bromo-2-[[4-(difluoromethyl)phenyl]methylamino]benzonitrile
SMILESN#Cc1cc(Br)ccc1NCc1ccc(C(F)F)cc1
InChIInChI=1S/C15H11BrF2N2/c16-13-5-6-14(12(7-13)8-19)20-9-10-1-3-11(4-2-10)15(17)18/h1-7,15,20H,9H2
InChIKeyXXZJAUSEAQSZQU-UHFFFAOYSA-N
MW337.17 g/mol
LogP4.87
Rot. Bonds4

About 5-bromo-2-[[4-(difluoromethyl)phenyl]methylamino]benzonitrile

5-bromo-2-[[4-(difluoromethyl)phenyl]methylamino]benzonitrile (PubChem CID 82702421) has the molecular formula C15H11BrF2N2 and a molecular weight of 337.17 g/mol. Its IUPAC name is 5-bromo-2-[[4-(difluoromethyl)phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[[4-(difluoromethyl)phenyl]methylamino]benzonitrile
PubChem CID82702421
Molecular FormulaC15H11BrF2N2
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name5-bromo-2-[[4-(difluoromethyl)phenyl]methylamino]benzonitrile
SMILESN#Cc1cc(Br)ccc1NCc1ccc(C(F)F)cc1
InChIInChI=1S/C15H11BrF2N2/c16-13-5-6-14(12(7-13)8-19)20-9-10-1-3-11(4-2-10)15(17)18/h1-7,15,20H,9H2
InChIKeyXXZJAUSEAQSZQU-UHFFFAOYSA-N
XLogP4.87
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 ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[4-(difluoromethyl)phenyl]methylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[[4-(difluoromethyl)phenyl]methylamino]benzonitrile (CID 82702421) is 5-bromo-2-[[4-(difluoromethyl)phenyl]methylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[[4-(difluoromethyl)phenyl]methylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[[4-(difluoromethyl)phenyl]methylamino]benzonitrile is N#Cc1cc(Br)ccc1NCc1ccc(C(F)F)cc1.
What is the InChIKey of 5-bromo-2-[[4-(difluoromethyl)phenyl]methylamino]benzonitrile?
The InChIKey is XXZJAUSEAQSZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N2/c16-13-5-6-14(12(7-13)8-19)20-9-10-1-3-11(4-2-10)15(17)18/h1-7,15,20H,9H2.
What are the key properties of 5-bromo-2-[[4-(difluoromethyl)phenyl]methylamino]benzonitrile?
5-bromo-2-[[4-(difluoromethyl)phenyl]methylamino]benzonitrile has a molecular weight of 337.17 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[4-(difluoromethyl)phenyl]methylamino]benzonitrile is sourced from PubChem (CID 82702421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).