3,3,3-trifluoro-2-[(2-phenylanilino)methyl]propanenitrile

C16H13F3N2 — CID 103366890

IUPAC3,3,3-trifluoro-2-[(2-phenylanilino)methyl]propanenitrile
SMILESN#CC(CNc1ccccc1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H13F3N2/c17-16(18,19)13(10-20)11-21-15-9-5-4-8-14(15)12-6-2-1-3-7-12/h1-9,13,21H,11H2
InChIKeyJIDPXORPMPKULT-UHFFFAOYSA-N
MW290.29 g/mol
LogP4.47
Rot. Bonds4

About 3,3,3-trifluoro-2-[(2-phenylanilino)methyl]propanenitrile

3,3,3-trifluoro-2-[(2-phenylanilino)methyl]propanenitrile (PubChem CID 103366890) has the molecular formula C16H13F3N2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-phenylanilino)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-phenylanilino)methyl]propanenitrile
PubChem CID103366890
Molecular FormulaC16H13F3N2
Molecular Weight290.29 g/mol
Exact Mass290.10
IUPAC Name3,3,3-trifluoro-2-[(2-phenylanilino)methyl]propanenitrile
SMILESN#CC(CNc1ccccc1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H13F3N2/c17-16(18,19)13(10-20)11-21-15-9-5-4-8-14(15)12-6-2-1-3-7-12/h1-9,13,21H,11H2
InChIKeyJIDPXORPMPKULT-UHFFFAOYSA-N
XLogP4.47
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-phenylanilino)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(2-phenylanilino)methyl]propanenitrile (CID 103366890) is 3,3,3-trifluoro-2-[(2-phenylanilino)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-phenylanilino)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-phenylanilino)methyl]propanenitrile is N#CC(CNc1ccccc1-c1ccccc1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-phenylanilino)methyl]propanenitrile?
The InChIKey is JIDPXORPMPKULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2/c17-16(18,19)13(10-20)11-21-15-9-5-4-8-14(15)12-6-2-1-3-7-12/h1-9,13,21H,11H2.
What are the key properties of 3,3,3-trifluoro-2-[(2-phenylanilino)methyl]propanenitrile?
3,3,3-trifluoro-2-[(2-phenylanilino)methyl]propanenitrile has a molecular weight of 290.29 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-phenylanilino)methyl]propanenitrile is sourced from PubChem (CID 103366890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).