2-tert-butyl-3-methoxy-4-(1,2,2-trifluoroethenyl)-6-(trifluoromethyl)pyridine

C13H13F6NO — CID 46177971

IUPAC2-tert-butyl-3-methoxy-4-(1,2,2-trifluoroethenyl)-6-(trifluoromethyl)pyridine
SMILESCOc1c(C(F)=C(F)F)cc(C(F)(F)F)nc1C(C)(C)C
InChIInChI=1S/C13H13F6NO/c1-12(2,3)10-9(21-4)6(8(14)11(15)16)5-7(20-10)13(17,18)19/h5H,1-4H3
InChIKeyDCTCVGJAMJQYSG-UHFFFAOYSA-N
MW313.24 g/mol
LogP4.94
Rot. Bonds2

About 2-tert-butyl-3-methoxy-4-(1,2,2-trifluoroethenyl)-6-(trifluoromethyl)pyridine

2-tert-butyl-3-methoxy-4-(1,2,2-trifluoroethenyl)-6-(trifluoromethyl)pyridine (PubChem CID 46177971) has the molecular formula C13H13F6NO and a molecular weight of 313.24 g/mol. Its IUPAC name is 2-tert-butyl-3-methoxy-4-(1,2,2-trifluoroethenyl)-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-tert-butyl-3-methoxy-4-(1,2,2-trifluoroethenyl)-6-(trifluoromethyl)pyridine
PubChem CID46177971
Molecular FormulaC13H13F6NO
Molecular Weight313.24 g/mol
Exact Mass313.09
IUPAC Name2-tert-butyl-3-methoxy-4-(1,2,2-trifluoroethenyl)-6-(trifluoromethyl)pyridine
SMILESCOc1c(C(F)=C(F)F)cc(C(F)(F)F)nc1C(C)(C)C
InChIInChI=1S/C13H13F6NO/c1-12(2,3)10-9(21-4)6(8(14)11(15)16)5-7(20-10)13(17,18)19/h5H,1-4H3
InChIKeyDCTCVGJAMJQYSG-UHFFFAOYSA-N
XLogP4.94
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-methoxy-4-(1,2,2-trifluoroethenyl)-6-(trifluoromethyl)pyridine?
The IUPAC name of 2-tert-butyl-3-methoxy-4-(1,2,2-trifluoroethenyl)-6-(trifluoromethyl)pyridine (CID 46177971) is 2-tert-butyl-3-methoxy-4-(1,2,2-trifluoroethenyl)-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-tert-butyl-3-methoxy-4-(1,2,2-trifluoroethenyl)-6-(trifluoromethyl)pyridine?
The canonical SMILES for 2-tert-butyl-3-methoxy-4-(1,2,2-trifluoroethenyl)-6-(trifluoromethyl)pyridine is COc1c(C(F)=C(F)F)cc(C(F)(F)F)nc1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-methoxy-4-(1,2,2-trifluoroethenyl)-6-(trifluoromethyl)pyridine?
The InChIKey is DCTCVGJAMJQYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6NO/c1-12(2,3)10-9(21-4)6(8(14)11(15)16)5-7(20-10)13(17,18)19/h5H,1-4H3.
What are the key properties of 2-tert-butyl-3-methoxy-4-(1,2,2-trifluoroethenyl)-6-(trifluoromethyl)pyridine?
2-tert-butyl-3-methoxy-4-(1,2,2-trifluoroethenyl)-6-(trifluoromethyl)pyridine has a molecular weight of 313.24 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-methoxy-4-(1,2,2-trifluoroethenyl)-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 46177971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).