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

C20H17Cl2F3N4O3 — CID 15574968

IUPAC1-(4-chlorophenoxy)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(C)(COc1ncc(C(F)(F)F)cc1Cl)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C20H17Cl2F3N4O3/c1-19(2,9-31-17-15(22)7-12(8-27-17)20(23,24)25)16(30)18(29-11-26-10-28-29)32-14-5-3-13(21)4-6-14/h3-8,10-11,18H,9H2,1-2H3
InChIKeyYIPNDJMYRLLOCH-UHFFFAOYSA-N
MW489.28 g/mol
LogP5.25
Rot. Bonds8

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

1-(4-chlorophenoxy)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one (PubChem CID 15574968) has the molecular formula C20H17Cl2F3N4O3 and a molecular weight of 489.28 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
PubChem CID15574968
Molecular FormulaC20H17Cl2F3N4O3
Molecular Weight489.28 g/mol
Exact Mass488.06
IUPAC Name1-(4-chlorophenoxy)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(C)(COc1ncc(C(F)(F)F)cc1Cl)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C20H17Cl2F3N4O3/c1-19(2,9-31-17-15(22)7-12(8-27-17)20(23,24)25)16(30)18(29-11-26-10-28-29)32-14-5-3-13(21)4-6-14/h3-8,10-11,18H,9H2,1-2H3
InChIKeyYIPNDJMYRLLOCH-UHFFFAOYSA-N
XLogP5.25
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.28
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(4-chlorophenoxy)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one with MolForge

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Related Compounds

1-(4-chlorophenoxy)-4-(3,4-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 12765987
3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]butan-2-one
CID 15574966
4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 13200583
1-(4-chlorophenoxy)-4-(2,4-dichlorophenyl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 13322931
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol
CID 13200580
2-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]-2-methylpentanoic acid
CID 20538615
[9-(4-chlorophenoxy)-7,7-dimethyl-8-oxo-5-propanoyloxy-9-(1,2,4-triazol-1-yl)nonan-3-yl] propanoate
CID 70590276
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene
CID 67920676
2-(4-chlorophenyl)-1-[4-(4-chlorophenyl)phenoxy]-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 70595886
methoxymethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 67846451
2-amino-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-diethoxyphosphorylpentan-3-one
CID 54288670
(5R)-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]hexane-2,4-dione
CID 54039823

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The IUPAC name of 1-(4-chlorophenoxy)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one (CID 15574968) is 1-(4-chlorophenoxy)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one.
What is the SMILES notation for 1-(4-chlorophenoxy)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The canonical SMILES for 1-(4-chlorophenoxy)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one is CC(C)(COc1ncc(C(F)(F)F)cc1Cl)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1.
What is the InChIKey of 1-(4-chlorophenoxy)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The InChIKey is YIPNDJMYRLLOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F3N4O3/c1-19(2,9-31-17-15(22)7-12(8-27-17)20(23,24)25)16(30)18(29-11-26-10-28-29)32-14-5-3-13(21)4-6-14/h3-8,10-11,18H,9H2,1-2H3.
What are the key properties of 1-(4-chlorophenoxy)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?
1-(4-chlorophenoxy)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one has a molecular weight of 489.28 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one is sourced from PubChem (CID 15574968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).