4-[2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzonitrile

C18H17F3N2O — CID 46178213

IUPAC4-[2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzonitrile
SMILESCOc1c(-c2ccc(C#N)cc2)cc(C(F)(F)F)nc1C(C)(C)C
InChIInChI=1S/C18H17F3N2O/c1-17(2,3)16-15(24-4)13(9-14(23-16)18(19,20)21)12-7-5-11(10-22)6-8-12/h5-9H,1-4H3
InChIKeyHCCVEOMDXNMXKB-UHFFFAOYSA-N
MW334.34 g/mol
LogP4.95
Rot. Bonds2

About 4-[2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzonitrile

4-[2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzonitrile (PubChem CID 46178213) has the molecular formula C18H17F3N2O and a molecular weight of 334.34 g/mol. Its IUPAC name is 4-[2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzonitrile
PubChem CID46178213
Molecular FormulaC18H17F3N2O
Molecular Weight334.34 g/mol
Exact Mass334.13
IUPAC Name4-[2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzonitrile
SMILESCOc1c(-c2ccc(C#N)cc2)cc(C(F)(F)F)nc1C(C)(C)C
InChIInChI=1S/C18H17F3N2O/c1-17(2,3)16-15(24-4)13(9-14(23-16)18(19,20)21)12-7-5-11(10-22)6-8-12/h5-9H,1-4H3
InChIKeyHCCVEOMDXNMXKB-UHFFFAOYSA-N
XLogP4.95
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzonitrile?
The IUPAC name of 4-[2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzonitrile (CID 46178213) is 4-[2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzonitrile?
The canonical SMILES for 4-[2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzonitrile is COc1c(-c2ccc(C#N)cc2)cc(C(F)(F)F)nc1C(C)(C)C.
What is the InChIKey of 4-[2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzonitrile?
The InChIKey is HCCVEOMDXNMXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O/c1-17(2,3)16-15(24-4)13(9-14(23-16)18(19,20)21)12-7-5-11(10-22)6-8-12/h5-9H,1-4H3.
What are the key properties of 4-[2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzonitrile?
4-[2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzonitrile has a molecular weight of 334.34 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-tert-butyl-3-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzonitrile is sourced from PubChem (CID 46178213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).