3-(2,6-difluoro-4-formyl-N-methylanilino)-2-methylpropanenitrile

C12H12F2N2O — CID 63050878

IUPAC3-(2,6-difluoro-4-formyl-N-methylanilino)-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1c(F)cc(C=O)cc1F
InChIInChI=1S/C12H12F2N2O/c1-8(5-15)6-16(2)12-10(13)3-9(7-17)4-11(12)14/h3-4,7-8H,6H2,1-2H3
InChIKeyJZKQCGSVVBACNM-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.37
Rot. Bonds4

About 3-(2,6-difluoro-4-formyl-N-methylanilino)-2-methylpropanenitrile

3-(2,6-difluoro-4-formyl-N-methylanilino)-2-methylpropanenitrile (PubChem CID 63050878) has the molecular formula C12H12F2N2O and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-(2,6-difluoro-4-formyl-N-methylanilino)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(2,6-difluoro-4-formyl-N-methylanilino)-2-methylpropanenitrile
PubChem CID63050878
Molecular FormulaC12H12F2N2O
Molecular Weight238.24 g/mol
Exact Mass238.09
IUPAC Name3-(2,6-difluoro-4-formyl-N-methylanilino)-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1c(F)cc(C=O)cc1F
InChIInChI=1S/C12H12F2N2O/c1-8(5-15)6-16(2)12-10(13)3-9(7-17)4-11(12)14/h3-4,7-8H,6H2,1-2H3
InChIKeyJZKQCGSVVBACNM-UHFFFAOYSA-N
XLogP2.37
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-4-formyl-N-methylanilino)-2-methylpropanenitrile?
The IUPAC name of 3-(2,6-difluoro-4-formyl-N-methylanilino)-2-methylpropanenitrile (CID 63050878) is 3-(2,6-difluoro-4-formyl-N-methylanilino)-2-methylpropanenitrile.
What is the SMILES notation for 3-(2,6-difluoro-4-formyl-N-methylanilino)-2-methylpropanenitrile?
The canonical SMILES for 3-(2,6-difluoro-4-formyl-N-methylanilino)-2-methylpropanenitrile is CC(C#N)CN(C)c1c(F)cc(C=O)cc1F.
What is the InChIKey of 3-(2,6-difluoro-4-formyl-N-methylanilino)-2-methylpropanenitrile?
The InChIKey is JZKQCGSVVBACNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O/c1-8(5-15)6-16(2)12-10(13)3-9(7-17)4-11(12)14/h3-4,7-8H,6H2,1-2H3.
What are the key properties of 3-(2,6-difluoro-4-formyl-N-methylanilino)-2-methylpropanenitrile?
3-(2,6-difluoro-4-formyl-N-methylanilino)-2-methylpropanenitrile has a molecular weight of 238.24 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluoro-4-formyl-N-methylanilino)-2-methylpropanenitrile is sourced from PubChem (CID 63050878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).