3-(2,3,5-trifluoroanilino)butanenitrile

C10H9F3N2 — CID 62811152

IUPAC3-(2,3,5-trifluoroanilino)butanenitrile
SMILESCC(CC#N)Nc1cc(F)cc(F)c1F
InChIInChI=1S/C10H9F3N2/c1-6(2-3-14)15-9-5-7(11)4-8(12)10(9)13/h4-6,15H,2H2,1H3
InChIKeyYHLRDLOSFVEQLT-UHFFFAOYSA-N
MW214.19 g/mol
LogP2.82
Rot. Bonds3

About 3-(2,3,5-trifluoroanilino)butanenitrile

3-(2,3,5-trifluoroanilino)butanenitrile (PubChem CID 62811152) has the molecular formula C10H9F3N2 and a molecular weight of 214.19 g/mol. Its IUPAC name is 3-(2,3,5-trifluoroanilino)butanenitrile.

Molecular Properties

Compound Name3-(2,3,5-trifluoroanilino)butanenitrile
PubChem CID62811152
Molecular FormulaC10H9F3N2
Molecular Weight214.19 g/mol
Exact Mass214.07
IUPAC Name3-(2,3,5-trifluoroanilino)butanenitrile
SMILESCC(CC#N)Nc1cc(F)cc(F)c1F
InChIInChI=1S/C10H9F3N2/c1-6(2-3-14)15-9-5-7(11)4-8(12)10(9)13/h4-6,15H,2H2,1H3
InChIKeyYHLRDLOSFVEQLT-UHFFFAOYSA-N
XLogP2.82
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 52.82
H-Bond Donors ≤ 51
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 3-(2,3,5-trifluoroanilino)butanenitrile?
The IUPAC name of 3-(2,3,5-trifluoroanilino)butanenitrile (CID 62811152) is 3-(2,3,5-trifluoroanilino)butanenitrile.
What is the SMILES notation for 3-(2,3,5-trifluoroanilino)butanenitrile?
The canonical SMILES for 3-(2,3,5-trifluoroanilino)butanenitrile is CC(CC#N)Nc1cc(F)cc(F)c1F.
What is the InChIKey of 3-(2,3,5-trifluoroanilino)butanenitrile?
The InChIKey is YHLRDLOSFVEQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2/c1-6(2-3-14)15-9-5-7(11)4-8(12)10(9)13/h4-6,15H,2H2,1H3.
What are the key properties of 3-(2,3,5-trifluoroanilino)butanenitrile?
3-(2,3,5-trifluoroanilino)butanenitrile has a molecular weight of 214.19 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,5-trifluoroanilino)butanenitrile is sourced from PubChem (CID 62811152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).