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

C16H8Cl4F3NO — CID 14392621

IUPAC2,2-dichloro-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile
SMILESN#CC(Cl)(Cl)Cc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl
InChIInChI=1S/C16H8Cl4F3NO/c17-12-3-2-11(5-9(12)7-15(19,20)8-24)25-14-4-1-10(6-13(14)18)16(21,22)23/h1-6H,7H2
InChIKeyJSTKODNRTLNGJY-UHFFFAOYSA-N
MW429.05 g/mol
LogP7.04
Rot. Bonds4

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

2,2-dichloro-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile (PubChem CID 14392621) has the molecular formula C16H8Cl4F3NO and a molecular weight of 429.05 g/mol. Its IUPAC name is 2,2-dichloro-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile.

Molecular Properties

Compound Name2,2-dichloro-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile
PubChem CID14392621
Molecular FormulaC16H8Cl4F3NO
Molecular Weight429.05 g/mol
Exact Mass426.93
IUPAC Name2,2-dichloro-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile
SMILESN#CC(Cl)(Cl)Cc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl
InChIInChI=1S/C16H8Cl4F3NO/c17-12-3-2-11(5-9(12)7-15(19,20)8-24)25-14-4-1-10(6-13(14)18)16(21,22)23/h1-6H,7H2
InChIKeyJSTKODNRTLNGJY-UHFFFAOYSA-N
XLogP7.04
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.05
LogP ≤ 57.04
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 2,2-dichloro-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile?
The IUPAC name of 2,2-dichloro-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile (CID 14392621) is 2,2-dichloro-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile.
What is the SMILES notation for 2,2-dichloro-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile?
The canonical SMILES for 2,2-dichloro-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile is N#CC(Cl)(Cl)Cc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl.
What is the InChIKey of 2,2-dichloro-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile?
The InChIKey is JSTKODNRTLNGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl4F3NO/c17-12-3-2-11(5-9(12)7-15(19,20)8-24)25-14-4-1-10(6-13(14)18)16(21,22)23/h1-6H,7H2.
What are the key properties of 2,2-dichloro-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile?
2,2-dichloro-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile has a molecular weight of 429.05 g/mol, XLogP of 7.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile is sourced from PubChem (CID 14392621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).