2-[2-(difluoromethyl)-5-formyl-4-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]acetonitrile

C14H13F5N2O — CID 23192035

IUPAC2-[2-(difluoromethyl)-5-formyl-4-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]acetonitrile
SMILESCC(C)Cc1c(C=O)c(C(F)(F)F)nc(C(F)F)c1CC#N
InChIInChI=1S/C14H13F5N2O/c1-7(2)5-9-8(3-4-20)11(13(15)16)21-12(10(9)6-22)14(17,18)19/h6-7,13H,3,5H2,1-2H3
InChIKeySGIOWYLQFXIBFU-UHFFFAOYSA-N
MW320.26 g/mol
LogP4.12
Rot. Bonds5

About 2-[2-(difluoromethyl)-5-formyl-4-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]acetonitrile

2-[2-(difluoromethyl)-5-formyl-4-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]acetonitrile (PubChem CID 23192035) has the molecular formula C14H13F5N2O and a molecular weight of 320.26 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-5-formyl-4-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-5-formyl-4-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]acetonitrile
PubChem CID23192035
Molecular FormulaC14H13F5N2O
Molecular Weight320.26 g/mol
Exact Mass320.09
IUPAC Name2-[2-(difluoromethyl)-5-formyl-4-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]acetonitrile
SMILESCC(C)Cc1c(C=O)c(C(F)(F)F)nc(C(F)F)c1CC#N
InChIInChI=1S/C14H13F5N2O/c1-7(2)5-9-8(3-4-20)11(13(15)16)21-12(10(9)6-22)14(17,18)19/h6-7,13H,3,5H2,1-2H3
InChIKeySGIOWYLQFXIBFU-UHFFFAOYSA-N
XLogP4.12
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 54.12
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 2-[2-(difluoromethyl)-5-formyl-4-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[2-(difluoromethyl)-5-formyl-4-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]acetonitrile (CID 23192035) is 2-[2-(difluoromethyl)-5-formyl-4-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[2-(difluoromethyl)-5-formyl-4-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[2-(difluoromethyl)-5-formyl-4-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]acetonitrile is CC(C)Cc1c(C=O)c(C(F)(F)F)nc(C(F)F)c1CC#N.
What is the InChIKey of 2-[2-(difluoromethyl)-5-formyl-4-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The InChIKey is SGIOWYLQFXIBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F5N2O/c1-7(2)5-9-8(3-4-20)11(13(15)16)21-12(10(9)6-22)14(17,18)19/h6-7,13H,3,5H2,1-2H3.
What are the key properties of 2-[2-(difluoromethyl)-5-formyl-4-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]acetonitrile?
2-[2-(difluoromethyl)-5-formyl-4-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]acetonitrile has a molecular weight of 320.26 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-5-formyl-4-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 23192035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).