2-(2-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile

C10H8ClF3N2 — CID 106523239

IUPAC2-(2-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile
SMILESCC(C#N)(Nc1ccccc1Cl)C(F)(F)F
InChIInChI=1S/C10H8ClF3N2/c1-9(6-15,10(12,13)14)16-8-5-3-2-4-7(8)11/h2-5,16H,1H3
InChIKeyRRQMHQRGMKIPDK-UHFFFAOYSA-N
MW248.64 g/mol
LogP3.60
Rot. Bonds2

About 2-(2-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile

2-(2-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile (PubChem CID 106523239) has the molecular formula C10H8ClF3N2 and a molecular weight of 248.64 g/mol. Its IUPAC name is 2-(2-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(2-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile
PubChem CID106523239
Molecular FormulaC10H8ClF3N2
Molecular Weight248.64 g/mol
Exact Mass248.03
IUPAC Name2-(2-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile
SMILESCC(C#N)(Nc1ccccc1Cl)C(F)(F)F
InChIInChI=1S/C10H8ClF3N2/c1-9(6-15,10(12,13)14)16-8-5-3-2-4-7(8)11/h2-5,16H,1H3
InChIKeyRRQMHQRGMKIPDK-UHFFFAOYSA-N
XLogP3.60
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.64
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile?
The IUPAC name of 2-(2-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile (CID 106523239) is 2-(2-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile.
What is the SMILES notation for 2-(2-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile?
The canonical SMILES for 2-(2-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile is CC(C#N)(Nc1ccccc1Cl)C(F)(F)F.
What is the InChIKey of 2-(2-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile?
The InChIKey is RRQMHQRGMKIPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3N2/c1-9(6-15,10(12,13)14)16-8-5-3-2-4-7(8)11/h2-5,16H,1H3.
What are the key properties of 2-(2-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile?
2-(2-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile has a molecular weight of 248.64 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile is sourced from PubChem (CID 106523239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).