2-(3-fluoro-5-methylanilino)-2-phenylacetonitrile

C15H13FN2 — CID 79055050

IUPAC2-(3-fluoro-5-methylanilino)-2-phenylacetonitrile
SMILESCc1cc(F)cc(NC(C#N)c2ccccc2)c1
InChIInChI=1S/C15H13FN2/c1-11-7-13(16)9-14(8-11)18-15(10-17)12-5-3-2-4-6-12/h2-9,15,18H,1H3
InChIKeyLTHGWYXUNJDZOL-UHFFFAOYSA-N
MW240.28 g/mol
LogP3.81
Rot. Bonds3

About 2-(3-fluoro-5-methylanilino)-2-phenylacetonitrile

2-(3-fluoro-5-methylanilino)-2-phenylacetonitrile (PubChem CID 79055050) has the molecular formula C15H13FN2 and a molecular weight of 240.28 g/mol. Its IUPAC name is 2-(3-fluoro-5-methylanilino)-2-phenylacetonitrile.

Molecular Properties

Compound Name2-(3-fluoro-5-methylanilino)-2-phenylacetonitrile
PubChem CID79055050
Molecular FormulaC15H13FN2
Molecular Weight240.28 g/mol
Exact Mass240.11
IUPAC Name2-(3-fluoro-5-methylanilino)-2-phenylacetonitrile
SMILESCc1cc(F)cc(NC(C#N)c2ccccc2)c1
InChIInChI=1S/C15H13FN2/c1-11-7-13(16)9-14(8-11)18-15(10-17)12-5-3-2-4-6-12/h2-9,15,18H,1H3
InChIKeyLTHGWYXUNJDZOL-UHFFFAOYSA-N
XLogP3.81
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-methylanilino)-2-phenylacetonitrile?
The IUPAC name of 2-(3-fluoro-5-methylanilino)-2-phenylacetonitrile (CID 79055050) is 2-(3-fluoro-5-methylanilino)-2-phenylacetonitrile.
What is the SMILES notation for 2-(3-fluoro-5-methylanilino)-2-phenylacetonitrile?
The canonical SMILES for 2-(3-fluoro-5-methylanilino)-2-phenylacetonitrile is Cc1cc(F)cc(NC(C#N)c2ccccc2)c1.
What is the InChIKey of 2-(3-fluoro-5-methylanilino)-2-phenylacetonitrile?
The InChIKey is LTHGWYXUNJDZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2/c1-11-7-13(16)9-14(8-11)18-15(10-17)12-5-3-2-4-6-12/h2-9,15,18H,1H3.
What are the key properties of 2-(3-fluoro-5-methylanilino)-2-phenylacetonitrile?
2-(3-fluoro-5-methylanilino)-2-phenylacetonitrile has a molecular weight of 240.28 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-methylanilino)-2-phenylacetonitrile is sourced from PubChem (CID 79055050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).