4,4,4-trifluoro-3-oxo-2-(2,3,5-trichlorophenyl)butanenitrile

C10H3Cl3F3NO — CID 19705109

IUPAC4,4,4-trifluoro-3-oxo-2-(2,3,5-trichlorophenyl)butanenitrile
SMILESN#CC(C(=O)C(F)(F)F)c1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C10H3Cl3F3NO/c11-4-1-5(8(13)7(12)2-4)6(3-17)9(18)10(14,15)16/h1-2,6H
InChIKeyKAZSERADNVUUNY-UHFFFAOYSA-N
MW316.49 g/mol
LogP4.39
Rot. Bonds2

About 4,4,4-trifluoro-3-oxo-2-(2,3,5-trichlorophenyl)butanenitrile

4,4,4-trifluoro-3-oxo-2-(2,3,5-trichlorophenyl)butanenitrile (PubChem CID 19705109) has the molecular formula C10H3Cl3F3NO and a molecular weight of 316.49 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-oxo-2-(2,3,5-trichlorophenyl)butanenitrile.

Molecular Properties

Compound Name4,4,4-trifluoro-3-oxo-2-(2,3,5-trichlorophenyl)butanenitrile
PubChem CID19705109
Molecular FormulaC10H3Cl3F3NO
Molecular Weight316.49 g/mol
Exact Mass314.92
IUPAC Name4,4,4-trifluoro-3-oxo-2-(2,3,5-trichlorophenyl)butanenitrile
SMILESN#CC(C(=O)C(F)(F)F)c1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C10H3Cl3F3NO/c11-4-1-5(8(13)7(12)2-4)6(3-17)9(18)10(14,15)16/h1-2,6H
InChIKeyKAZSERADNVUUNY-UHFFFAOYSA-N
XLogP4.39
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-oxo-2-(2,3,5-trichlorophenyl)butanenitrile?
The IUPAC name of 4,4,4-trifluoro-3-oxo-2-(2,3,5-trichlorophenyl)butanenitrile (CID 19705109) is 4,4,4-trifluoro-3-oxo-2-(2,3,5-trichlorophenyl)butanenitrile.
What is the SMILES notation for 4,4,4-trifluoro-3-oxo-2-(2,3,5-trichlorophenyl)butanenitrile?
The canonical SMILES for 4,4,4-trifluoro-3-oxo-2-(2,3,5-trichlorophenyl)butanenitrile is N#CC(C(=O)C(F)(F)F)c1cc(Cl)cc(Cl)c1Cl.
What is the InChIKey of 4,4,4-trifluoro-3-oxo-2-(2,3,5-trichlorophenyl)butanenitrile?
The InChIKey is KAZSERADNVUUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3Cl3F3NO/c11-4-1-5(8(13)7(12)2-4)6(3-17)9(18)10(14,15)16/h1-2,6H.
What are the key properties of 4,4,4-trifluoro-3-oxo-2-(2,3,5-trichlorophenyl)butanenitrile?
4,4,4-trifluoro-3-oxo-2-(2,3,5-trichlorophenyl)butanenitrile has a molecular weight of 316.49 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-oxo-2-(2,3,5-trichlorophenyl)butanenitrile is sourced from PubChem (CID 19705109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).