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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Related Compounds

5-(cyanomethyl)-2-(difluoromethyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 19813994
2-[6-(difluoromethyl)-5-methyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoethanethial
CID 59991749
2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 15107724
5-(cyanomethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 133106427
2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-ylmethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 57017911
4-(difluoromethyl)-5-formyl-6-(trifluoromethyl)pyridine-2-carbonitrile
CID 133106396
2-[2-(difluoromethyl)-6-fluoro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118854439
2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid
CID 57258105
ethyl 5-bromo-6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 14347923
4-(cyanomethyl)-2-formyl-3-(trifluoromethyl)benzonitrile
CID 171031216
methyl 5-(2-chloro-2-oxoacetyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 174519418
6-(difluoromethyl)-5-methoxycarbothioyl-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid
CID 87988185

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).