2-bromo-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile

C16H9BrCl2F3NO — CID 88623860

IUPAC2-bromo-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile
SMILESN#CC(Br)Cc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl
InChIInChI=1S/C16H9BrCl2F3NO/c17-11(8-23)5-9-6-12(2-3-13(9)18)24-15-4-1-10(7-14(15)19)16(20,21)22/h1-4,6-7,11H,5H2
InChIKeyNKVUROJELVUVQB-UHFFFAOYSA-N
MW439.06 g/mol
LogP6.63
Rot. Bonds4

About 2-bromo-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile

2-bromo-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile (PubChem CID 88623860) has the molecular formula C16H9BrCl2F3NO and a molecular weight of 439.06 g/mol. Its IUPAC name is 2-bromo-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile.

Molecular Properties

Compound Name2-bromo-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile
PubChem CID88623860
Molecular FormulaC16H9BrCl2F3NO
Molecular Weight439.06 g/mol
Exact Mass436.92
IUPAC Name2-bromo-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile
SMILESN#CC(Br)Cc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl
InChIInChI=1S/C16H9BrCl2F3NO/c17-11(8-23)5-9-6-12(2-3-13(9)18)24-15-4-1-10(7-14(15)19)16(20,21)22/h1-4,6-7,11H,5H2
InChIKeyNKVUROJELVUVQB-UHFFFAOYSA-N
XLogP6.63
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.06
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile?
The IUPAC name of 2-bromo-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile (CID 88623860) is 2-bromo-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile.
What is the SMILES notation for 2-bromo-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile?
The canonical SMILES for 2-bromo-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile is N#CC(Br)Cc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl.
What is the InChIKey of 2-bromo-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile?
The InChIKey is NKVUROJELVUVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrCl2F3NO/c17-11(8-23)5-9-6-12(2-3-13(9)18)24-15-4-1-10(7-14(15)19)16(20,21)22/h1-4,6-7,11H,5H2.
What are the key properties of 2-bromo-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile?
2-bromo-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile has a molecular weight of 439.06 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile is sourced from PubChem (CID 88623860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).