5-bromo-2-[[2-(difluoromethoxy)phenyl]methylamino]benzonitrile

C15H11BrF2N2O — CID 78994094

IUPAC5-bromo-2-[[2-(difluoromethoxy)phenyl]methylamino]benzonitrile
SMILESN#Cc1cc(Br)ccc1NCc1ccccc1OC(F)F
InChIInChI=1S/C15H11BrF2N2O/c16-12-5-6-13(11(7-12)8-19)20-9-10-3-1-2-4-14(10)21-15(17)18/h1-7,15,20H,9H2
InChIKeyQVNPCHBQKZNAKF-UHFFFAOYSA-N
MW353.17 g/mol
LogP4.53
Rot. Bonds5

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

5-bromo-2-[[2-(difluoromethoxy)phenyl]methylamino]benzonitrile (PubChem CID 78994094) has the molecular formula C15H11BrF2N2O and a molecular weight of 353.17 g/mol. Its IUPAC name is 5-bromo-2-[[2-(difluoromethoxy)phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[[2-(difluoromethoxy)phenyl]methylamino]benzonitrile
PubChem CID78994094
Molecular FormulaC15H11BrF2N2O
Molecular Weight353.17 g/mol
Exact Mass352.00
IUPAC Name5-bromo-2-[[2-(difluoromethoxy)phenyl]methylamino]benzonitrile
SMILESN#Cc1cc(Br)ccc1NCc1ccccc1OC(F)F
InChIInChI=1S/C15H11BrF2N2O/c16-12-5-6-13(11(7-12)8-19)20-9-10-3-1-2-4-14(10)21-15(17)18/h1-7,15,20H,9H2
InChIKeyQVNPCHBQKZNAKF-UHFFFAOYSA-N
XLogP4.53
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[[2-(difluoromethoxy)phenyl]methyl]-2-ethylaniline
CID 81289888
5-bromo-2-[2-(difluoromethoxy)anilino]benzonitrile
CID 114890442
4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile
CID 24903115
3-[[2-(difluoromethoxy)phenyl]methylamino]-4-methylbenzonitrile
CID 62103912
5-bromo-2-[(2-bromo-5-fluorophenyl)methylamino]benzonitrile
CID 82707599
3-[[2-(difluoromethoxy)phenyl]methylamino]-4-nitrobenzonitrile
CID 90026938
4-bromo-N-[[2-(difluoromethoxy)phenyl]methyl]-2,5-difluoroaniline
CID 107609590
2-[(3-amino-2-methylphenyl)methylamino]-5-bromobenzonitrile
CID 103111157
2-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile
CID 43244253
2-chloro-N-[[2-(difluoromethoxy)phenyl]methyl]-4-methylaniline
CID 28967609
5-bromo-2-[[4-(difluoromethyl)phenyl]methylamino]benzonitrile
CID 82702421
2-[(2-ethoxyphenyl)methylamino]-5-fluorobenzonitrile
CID 79033707

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[2-(difluoromethoxy)phenyl]methylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[[2-(difluoromethoxy)phenyl]methylamino]benzonitrile (CID 78994094) is 5-bromo-2-[[2-(difluoromethoxy)phenyl]methylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[[2-(difluoromethoxy)phenyl]methylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[[2-(difluoromethoxy)phenyl]methylamino]benzonitrile is N#Cc1cc(Br)ccc1NCc1ccccc1OC(F)F.
What is the InChIKey of 5-bromo-2-[[2-(difluoromethoxy)phenyl]methylamino]benzonitrile?
The InChIKey is QVNPCHBQKZNAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N2O/c16-12-5-6-13(11(7-12)8-19)20-9-10-3-1-2-4-14(10)21-15(17)18/h1-7,15,20H,9H2.
What are the key properties of 5-bromo-2-[[2-(difluoromethoxy)phenyl]methylamino]benzonitrile?
5-bromo-2-[[2-(difluoromethoxy)phenyl]methylamino]benzonitrile has a molecular weight of 353.17 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[2-(difluoromethoxy)phenyl]methylamino]benzonitrile is sourced from PubChem (CID 78994094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).