1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one

C20H18F4N4O3 — CID 15574980

IUPAC1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one
SMILESCC(C)(COc1ccc(C(F)(F)F)cn1)C(=O)C(Oc1ccc(F)cc1)n1cncn1
InChIInChI=1S/C20H18F4N4O3/c1-19(2,10-30-16-8-3-13(9-26-16)20(22,23)24)17(29)18(28-12-25-11-27-28)31-15-6-4-14(21)5-7-15/h3-9,11-12,18H,10H2,1-2H3
InChIKeyFAUMWUNGDQUIOD-UHFFFAOYSA-N
MW438.38 g/mol
LogP4.08
Rot. Bonds8

About 1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one

1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one (PubChem CID 15574980) has the molecular formula C20H18F4N4O3 and a molecular weight of 438.38 g/mol. Its IUPAC name is 1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one.

Molecular Properties

Compound Name1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one
PubChem CID15574980
Molecular FormulaC20H18F4N4O3
Molecular Weight438.38 g/mol
Exact Mass438.13
IUPAC Name1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one
SMILESCC(C)(COc1ccc(C(F)(F)F)cn1)C(=O)C(Oc1ccc(F)cc1)n1cncn1
InChIInChI=1S/C20H18F4N4O3/c1-19(2,10-30-16-8-3-13(9-26-16)20(22,23)24)17(29)18(28-12-25-11-27-28)31-15-6-4-14(21)5-7-15/h3-9,11-12,18H,10H2,1-2H3
InChIKeyFAUMWUNGDQUIOD-UHFFFAOYSA-N
XLogP4.08
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one?
The IUPAC name of 1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one (CID 15574980) is 1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one.
What is the SMILES notation for 1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one?
The canonical SMILES for 1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one is CC(C)(COc1ccc(C(F)(F)F)cn1)C(=O)C(Oc1ccc(F)cc1)n1cncn1.
What is the InChIKey of 1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one?
The InChIKey is FAUMWUNGDQUIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O3/c1-19(2,10-30-16-8-3-13(9-26-16)20(22,23)24)17(29)18(28-12-25-11-27-28)31-15-6-4-14(21)5-7-15/h3-9,11-12,18H,10H2,1-2H3.
What are the key properties of 1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one?
1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one has a molecular weight of 438.38 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one is sourced from PubChem (CID 15574980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).