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

C8H5F3N2 — CID 62810613

IUPAC2-(2,3,5-trifluoroanilino)acetonitrile
SMILESN#CCNc1cc(F)cc(F)c1F
InChIInChI=1S/C8H5F3N2/c9-5-3-6(10)8(11)7(4-5)13-2-1-12/h3-4,13H,2H2
InChIKeyLQWONXABSAZHLV-UHFFFAOYSA-N
MW186.14 g/mol
LogP2.04
Rot. Bonds2

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

2-(2,3,5-trifluoroanilino)acetonitrile (PubChem CID 62810613) has the molecular formula C8H5F3N2 and a molecular weight of 186.14 g/mol. Its IUPAC name is 2-(2,3,5-trifluoroanilino)acetonitrile.

Molecular Properties

Compound Name2-(2,3,5-trifluoroanilino)acetonitrile
PubChem CID62810613
Molecular FormulaC8H5F3N2
Molecular Weight186.14 g/mol
Exact Mass186.04
IUPAC Name2-(2,3,5-trifluoroanilino)acetonitrile
SMILESN#CCNc1cc(F)cc(F)c1F
InChIInChI=1S/C8H5F3N2/c9-5-3-6(10)8(11)7(4-5)13-2-1-12/h3-4,13H,2H2
InChIKeyLQWONXABSAZHLV-UHFFFAOYSA-N
XLogP2.04
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.14
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,5-trifluoroanilino)acetonitrile?
The IUPAC name of 2-(2,3,5-trifluoroanilino)acetonitrile (CID 62810613) is 2-(2,3,5-trifluoroanilino)acetonitrile.
What is the SMILES notation for 2-(2,3,5-trifluoroanilino)acetonitrile?
The canonical SMILES for 2-(2,3,5-trifluoroanilino)acetonitrile is N#CCNc1cc(F)cc(F)c1F.
What is the InChIKey of 2-(2,3,5-trifluoroanilino)acetonitrile?
The InChIKey is LQWONXABSAZHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2/c9-5-3-6(10)8(11)7(4-5)13-2-1-12/h3-4,13H,2H2.
What are the key properties of 2-(2,3,5-trifluoroanilino)acetonitrile?
2-(2,3,5-trifluoroanilino)acetonitrile has a molecular weight of 186.14 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,5-trifluoroanilino)acetonitrile is sourced from PubChem (CID 62810613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).