5-chloro-4-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-2-prop-2-ynoxybenzonitrile

C17H10ClF3N2O2 — CID 139797602

IUPAC5-chloro-4-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-2-prop-2-ynoxybenzonitrile
SMILESC#CCOc1cc(-c2ccc(C(F)(F)F)n(C)c2=O)c(Cl)cc1C#N
InChIInChI=1S/C17H10ClF3N2O2/c1-3-6-25-14-8-12(13(18)7-10(14)9-22)11-4-5-15(17(19,20)21)23(2)16(11)24/h1,4-5,7-8H,6H2,2H3
InChIKeyFNZKDSBRPBXXOB-UHFFFAOYSA-N
MW366.73 g/mol
LogP3.61
Rot. Bonds3

About 5-chloro-4-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-2-prop-2-ynoxybenzonitrile

5-chloro-4-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-2-prop-2-ynoxybenzonitrile (PubChem CID 139797602) has the molecular formula C17H10ClF3N2O2 and a molecular weight of 366.73 g/mol. Its IUPAC name is 5-chloro-4-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-2-prop-2-ynoxybenzonitrile.

Molecular Properties

Compound Name5-chloro-4-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-2-prop-2-ynoxybenzonitrile
PubChem CID139797602
Molecular FormulaC17H10ClF3N2O2
Molecular Weight366.73 g/mol
Exact Mass366.04
IUPAC Name5-chloro-4-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-2-prop-2-ynoxybenzonitrile
SMILESC#CCOc1cc(-c2ccc(C(F)(F)F)n(C)c2=O)c(Cl)cc1C#N
InChIInChI=1S/C17H10ClF3N2O2/c1-3-6-25-14-8-12(13(18)7-10(14)9-22)11-4-5-15(17(19,20)21)23(2)16(11)24/h1,4-5,7-8H,6H2,2H3
InChIKeyFNZKDSBRPBXXOB-UHFFFAOYSA-N
XLogP3.61
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.73
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-2-prop-2-ynoxybenzonitrile?
The IUPAC name of 5-chloro-4-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-2-prop-2-ynoxybenzonitrile (CID 139797602) is 5-chloro-4-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-2-prop-2-ynoxybenzonitrile.
What is the SMILES notation for 5-chloro-4-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-2-prop-2-ynoxybenzonitrile?
The canonical SMILES for 5-chloro-4-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-2-prop-2-ynoxybenzonitrile is C#CCOc1cc(-c2ccc(C(F)(F)F)n(C)c2=O)c(Cl)cc1C#N.
What is the InChIKey of 5-chloro-4-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-2-prop-2-ynoxybenzonitrile?
The InChIKey is FNZKDSBRPBXXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N2O2/c1-3-6-25-14-8-12(13(18)7-10(14)9-22)11-4-5-15(17(19,20)21)23(2)16(11)24/h1,4-5,7-8H,6H2,2H3.
What are the key properties of 5-chloro-4-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-2-prop-2-ynoxybenzonitrile?
5-chloro-4-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-2-prop-2-ynoxybenzonitrile has a molecular weight of 366.73 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-2-prop-2-ynoxybenzonitrile is sourced from PubChem (CID 139797602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).