2-[4-(4-chlorophenoxy)-2-(1,2,2-trifluoroethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C20H19ClF3N3O2 — CID 135185302

IUPAC2-[4-(4-chlorophenoxy)-2-(1,2,2-trifluoroethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCCC(O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)C(F)F
InChIInChI=1S/C20H19ClF3N3O2/c1-2-20(28,10-27-12-25-11-26-27)17-8-7-15(9-16(17)18(22)19(23)24)29-14-5-3-13(21)4-6-14/h3-9,11-12,18-19,28H,2,10H2,1H3
InChIKeyKCSNHCBWASRJQC-UHFFFAOYSA-N
MW425.84 g/mol
LogP5.30
Rot. Bonds8

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

2-[4-(4-chlorophenoxy)-2-(1,2,2-trifluoroethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 135185302) has the molecular formula C20H19ClF3N3O2 and a molecular weight of 425.84 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)-2-(1,2,2-trifluoroethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name2-[4-(4-chlorophenoxy)-2-(1,2,2-trifluoroethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID135185302
Molecular FormulaC20H19ClF3N3O2
Molecular Weight425.84 g/mol
Exact Mass425.11
IUPAC Name2-[4-(4-chlorophenoxy)-2-(1,2,2-trifluoroethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCCC(O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)C(F)F
InChIInChI=1S/C20H19ClF3N3O2/c1-2-20(28,10-27-12-25-11-26-27)17-8-7-15(9-16(17)18(22)19(23)24)29-14-5-3-13(21)4-6-14/h3-9,11-12,18-19,28H,2,10H2,1H3
InChIKeyKCSNHCBWASRJQC-UHFFFAOYSA-N
XLogP5.30
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.84
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239362
(3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239812
2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)hexan-2-ol
CID 71258978
(3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CID 90240920
(2R)-2-[5-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 175699653
(2R)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239894
2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol;2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pentan-2-ol;2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)pentan-2-ol;2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 160570306
1-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-propan-2-yloxy-2-(1,2,4-triazol-1-yl)ethanol
CID 141295495
(2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 175765169
1-[2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]pentyl]-1,2,4-triazole
CID 137408347
2-[4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)decan-2-ol
CID 57249725
propan-2-yl 2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 142588699

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenoxy)-2-(1,2,2-trifluoroethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 2-[4-(4-chlorophenoxy)-2-(1,2,2-trifluoroethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 135185302) is 2-[4-(4-chlorophenoxy)-2-(1,2,2-trifluoroethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 2-[4-(4-chlorophenoxy)-2-(1,2,2-trifluoroethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 2-[4-(4-chlorophenoxy)-2-(1,2,2-trifluoroethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is CCC(O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)C(F)F.
What is the InChIKey of 2-[4-(4-chlorophenoxy)-2-(1,2,2-trifluoroethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is KCSNHCBWASRJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O2/c1-2-20(28,10-27-12-25-11-26-27)17-8-7-15(9-16(17)18(22)19(23)24)29-14-5-3-13(21)4-6-14/h3-9,11-12,18-19,28H,2,10H2,1H3.
What are the key properties of 2-[4-(4-chlorophenoxy)-2-(1,2,2-trifluoroethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
2-[4-(4-chlorophenoxy)-2-(1,2,2-trifluoroethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 425.84 g/mol, XLogP of 5.30, 8 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-(1,2,2-trifluoroethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 135185302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).