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

C16H11ClF3NO2 — CID 164675578

IUPAC3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile
SMILESN#CCCOc1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C16H11ClF3NO2/c17-14-9-11(16(18,19)20)5-6-15(14)23-13-4-1-3-12(10-13)22-8-2-7-21/h1,3-6,9-10H,2,8H2
InChIKeyLJGKEIOOMCBVKW-UHFFFAOYSA-N
MW341.72 g/mol
LogP5.44
Rot. Bonds5

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

3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile (PubChem CID 164675578) has the molecular formula C16H11ClF3NO2 and a molecular weight of 341.72 g/mol. Its IUPAC name is 3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile.

Molecular Properties

Compound Name3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile
PubChem CID164675578
Molecular FormulaC16H11ClF3NO2
Molecular Weight341.72 g/mol
Exact Mass341.04
IUPAC Name3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile
SMILESN#CCCOc1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C16H11ClF3NO2/c17-14-9-11(16(18,19)20)5-6-15(14)23-13-4-1-3-12(10-13)22-8-2-7-21/h1,3-6,9-10H,2,8H2
InChIKeyLJGKEIOOMCBVKW-UHFFFAOYSA-N
XLogP5.44
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.72
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile?
The IUPAC name of 3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile (CID 164675578) is 3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile.
What is the SMILES notation for 3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile?
The canonical SMILES for 3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile is N#CCCOc1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile?
The InChIKey is LJGKEIOOMCBVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO2/c17-14-9-11(16(18,19)20)5-6-15(14)23-13-4-1-3-12(10-13)22-8-2-7-21/h1,3-6,9-10H,2,8H2.
What are the key properties of 3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile?
3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile has a molecular weight of 341.72 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile is sourced from PubChem (CID 164675578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).