2-[6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)-3-pyridinyl]acetonitrile

C14H9F3N2O — CID 82420869

IUPAC2-[6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)-3-pyridinyl]acetonitrile
SMILESCc1cc(=O)c(CC#N)cn1-c1ccc(F)c(F)c1F
InChIInChI=1S/C14H9F3N2O/c1-8-6-12(20)9(4-5-18)7-19(8)11-3-2-10(15)13(16)14(11)17/h2-3,6-7H,4H2,1H3
InChIKeyNHVQXKFKUFZKPH-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.63
Rot. Bonds2

About 2-[6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)-3-pyridinyl]acetonitrile

2-[6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)-3-pyridinyl]acetonitrile (PubChem CID 82420869) has the molecular formula C14H9F3N2O and a molecular weight of 278.23 g/mol. Its IUPAC name is 2-[6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)-3-pyridinyl]acetonitrile
PubChem CID82420869
Molecular FormulaC14H9F3N2O
Molecular Weight278.23 g/mol
Exact Mass278.07
IUPAC Name2-[6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)-3-pyridinyl]acetonitrile
SMILESCc1cc(=O)c(CC#N)cn1-c1ccc(F)c(F)c1F
InChIInChI=1S/C14H9F3N2O/c1-8-6-12(20)9(4-5-18)7-19(8)11-3-2-10(15)13(16)14(11)17/h2-3,6-7H,4H2,1H3
InChIKeyNHVQXKFKUFZKPH-UHFFFAOYSA-N
XLogP2.63
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)-3-pyridinyl]acetonitrile (CID 82420869) is 2-[6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)-3-pyridinyl]acetonitrile is Cc1cc(=O)c(CC#N)cn1-c1ccc(F)c(F)c1F.
What is the InChIKey of 2-[6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)-3-pyridinyl]acetonitrile?
The InChIKey is NHVQXKFKUFZKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O/c1-8-6-12(20)9(4-5-18)7-19(8)11-3-2-10(15)13(16)14(11)17/h2-3,6-7H,4H2,1H3.
What are the key properties of 2-[6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)-3-pyridinyl]acetonitrile?
2-[6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)-3-pyridinyl]acetonitrile has a molecular weight of 278.23 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-4-oxo-1-(2,3,4-trifluorophenyl)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 82420869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).