5-bromo-2-[(2-chloro-6-fluorophenyl)methylamino]benzonitrile

C14H9BrClFN2 — CID 82708487

IUPAC5-bromo-2-[(2-chloro-6-fluorophenyl)methylamino]benzonitrile
SMILESN#Cc1cc(Br)ccc1NCc1c(F)cccc1Cl
InChIInChI=1S/C14H9BrClFN2/c15-10-4-5-14(9(6-10)7-18)19-8-11-12(16)2-1-3-13(11)17/h1-6,19H,8H2
InChIKeyMJZSJHPSDRDJOV-UHFFFAOYSA-N
MW339.60 g/mol
LogP4.73
Rot. Bonds3

About 5-bromo-2-[(2-chloro-6-fluorophenyl)methylamino]benzonitrile

5-bromo-2-[(2-chloro-6-fluorophenyl)methylamino]benzonitrile (PubChem CID 82708487) has the molecular formula C14H9BrClFN2 and a molecular weight of 339.60 g/mol. Its IUPAC name is 5-bromo-2-[(2-chloro-6-fluorophenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(2-chloro-6-fluorophenyl)methylamino]benzonitrile
PubChem CID82708487
Molecular FormulaC14H9BrClFN2
Molecular Weight339.60 g/mol
Exact Mass337.96
IUPAC Name5-bromo-2-[(2-chloro-6-fluorophenyl)methylamino]benzonitrile
SMILESN#Cc1cc(Br)ccc1NCc1c(F)cccc1Cl
InChIInChI=1S/C14H9BrClFN2/c15-10-4-5-14(9(6-10)7-18)19-8-11-12(16)2-1-3-13(11)17/h1-6,19H,8H2
InChIKeyMJZSJHPSDRDJOV-UHFFFAOYSA-N
XLogP4.73
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.60
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-chloro-6-fluorophenyl)methylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[(2-chloro-6-fluorophenyl)methylamino]benzonitrile (CID 82708487) is 5-bromo-2-[(2-chloro-6-fluorophenyl)methylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(2-chloro-6-fluorophenyl)methylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[(2-chloro-6-fluorophenyl)methylamino]benzonitrile is N#Cc1cc(Br)ccc1NCc1c(F)cccc1Cl.
What is the InChIKey of 5-bromo-2-[(2-chloro-6-fluorophenyl)methylamino]benzonitrile?
The InChIKey is MJZSJHPSDRDJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClFN2/c15-10-4-5-14(9(6-10)7-18)19-8-11-12(16)2-1-3-13(11)17/h1-6,19H,8H2.
What are the key properties of 5-bromo-2-[(2-chloro-6-fluorophenyl)methylamino]benzonitrile?
5-bromo-2-[(2-chloro-6-fluorophenyl)methylamino]benzonitrile has a molecular weight of 339.60 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-chloro-6-fluorophenyl)methylamino]benzonitrile is sourced from PubChem (CID 82708487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).