4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one

C21H18ClF4N3O3 — CID 13200583

IUPAC4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(C)(COc1ccc(C(F)(F)F)cc1Cl)C(=O)C(Oc1ccc(F)cc1)n1cncn1
InChIInChI=1S/C21H18ClF4N3O3/c1-20(2,10-31-17-8-3-13(9-16(17)22)21(24,25)26)18(30)19(29-12-27-11-28-29)32-15-6-4-14(23)5-7-15/h3-9,11-12,19H,10H2,1-2H3
InChIKeyBFAIJZUQCYFLFX-UHFFFAOYSA-N
MW471.84 g/mol
LogP5.34
Rot. Bonds8

About 4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one

4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one (PubChem CID 13200583) has the molecular formula C21H18ClF4N3O3 and a molecular weight of 471.84 g/mol. Its IUPAC name is 4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one.

Molecular Properties

Compound Name4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
PubChem CID13200583
Molecular FormulaC21H18ClF4N3O3
Molecular Weight471.84 g/mol
Exact Mass471.10
IUPAC Name4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(C)(COc1ccc(C(F)(F)F)cc1Cl)C(=O)C(Oc1ccc(F)cc1)n1cncn1
InChIInChI=1S/C21H18ClF4N3O3/c1-20(2,10-31-17-8-3-13(9-16(17)22)21(24,25)26)18(30)19(29-12-27-11-28-29)32-15-6-4-14(23)5-7-15/h3-9,11-12,19H,10H2,1-2H3
InChIKeyBFAIJZUQCYFLFX-UHFFFAOYSA-N
XLogP5.34
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.84
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The IUPAC name of 4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one (CID 13200583) is 4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one.
What is the SMILES notation for 4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The canonical SMILES for 4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one is CC(C)(COc1ccc(C(F)(F)F)cc1Cl)C(=O)C(Oc1ccc(F)cc1)n1cncn1.
What is the InChIKey of 4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The InChIKey is BFAIJZUQCYFLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF4N3O3/c1-20(2,10-31-17-8-3-13(9-16(17)22)21(24,25)26)18(30)19(29-12-27-11-28-29)32-15-6-4-14(23)5-7-15/h3-9,11-12,19H,10H2,1-2H3.
What are the key properties of 4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?
4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one has a molecular weight of 471.84 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one is sourced from PubChem (CID 13200583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).