2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(3-methyl-1,2,4-triazol-1-yl)butan-2-ol

C20H19ClF3N3O2 — CID 126640499

IUPAC2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(3-methyl-1,2,4-triazol-1-yl)butan-2-ol
SMILESCCC(O)(Cn1cnc(C)n1)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C20H19ClF3N3O2/c1-3-19(28,11-27-12-25-13(2)26-27)17-9-8-16(10-18(17)20(22,23)24)29-15-6-4-14(21)5-7-15/h4-10,12,28H,3,11H2,1-2H3
InChIKeyVGOQMQAMBLIPPJ-UHFFFAOYSA-N
MW425.84 g/mol
LogP5.35
Rot. Bonds6

About 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(3-methyl-1,2,4-triazol-1-yl)butan-2-ol

2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(3-methyl-1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 126640499) has the molecular formula C20H19ClF3N3O2 and a molecular weight of 425.84 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(3-methyl-1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(3-methyl-1,2,4-triazol-1-yl)butan-2-ol
PubChem CID126640499
Molecular FormulaC20H19ClF3N3O2
Molecular Weight425.84 g/mol
Exact Mass425.11
IUPAC Name2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(3-methyl-1,2,4-triazol-1-yl)butan-2-ol
SMILESCCC(O)(Cn1cnc(C)n1)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C20H19ClF3N3O2/c1-3-19(28,11-27-12-25-13(2)26-27)17-9-8-16(10-18(17)20(22,23)24)29-15-6-4-14(21)5-7-15/h4-10,12,28H,3,11H2,1-2H3
InChIKeyVGOQMQAMBLIPPJ-UHFFFAOYSA-N
XLogP5.35
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.84
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(3-methyl-1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(3-methyl-1,2,4-triazol-1-yl)butan-2-ol (CID 126640499) is 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(3-methyl-1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(3-methyl-1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(3-methyl-1,2,4-triazol-1-yl)butan-2-ol is CCC(O)(Cn1cnc(C)n1)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(3-methyl-1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is VGOQMQAMBLIPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O2/c1-3-19(28,11-27-12-25-13(2)26-27)17-9-8-16(10-18(17)20(22,23)24)29-15-6-4-14(21)5-7-15/h4-10,12,28H,3,11H2,1-2H3.
What are the key properties of 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(3-methyl-1,2,4-triazol-1-yl)butan-2-ol?
2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(3-methyl-1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 425.84 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(3-methyl-1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 126640499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).