1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-ol

C22H22Cl2F3NO2 — CID 67447069

IUPAC1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-ol
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(O)CC(C)C
InChIInChI=1S/C22H22Cl2F3NO2/c1-12(2)6-20(29)18-5-4-14(7-13(18)3)19-11-21(30-28-19,22(25,26)27)15-8-16(23)10-17(24)9-15/h4-5,7-10,12,20,29H,6,11H2,1-3H3
InChIKeyRUFSTGUNCMBBHS-UHFFFAOYSA-N
MW460.32 g/mol
LogP6.96
Rot. Bonds5

About 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-ol

1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-ol (PubChem CID 67447069) has the molecular formula C22H22Cl2F3NO2 and a molecular weight of 460.32 g/mol. Its IUPAC name is 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-ol.

Molecular Properties

Compound Name1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-ol
PubChem CID67447069
Molecular FormulaC22H22Cl2F3NO2
Molecular Weight460.32 g/mol
Exact Mass459.10
IUPAC Name1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-ol
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(O)CC(C)C
InChIInChI=1S/C22H22Cl2F3NO2/c1-12(2)6-20(29)18-5-4-14(7-13(18)3)19-11-21(30-28-19,22(25,26)27)15-8-16(23)10-17(24)9-15/h4-5,7-10,12,20,29H,6,11H2,1-3H3
InChIKeyRUFSTGUNCMBBHS-UHFFFAOYSA-N
XLogP6.96
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.32
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-ol?
The IUPAC name of 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-ol (CID 67447069) is 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-ol.
What is the SMILES notation for 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-ol?
The canonical SMILES for 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-ol is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(O)CC(C)C.
What is the InChIKey of 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-ol?
The InChIKey is RUFSTGUNCMBBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F3NO2/c1-12(2)6-20(29)18-5-4-14(7-13(18)3)19-11-21(30-28-19,22(25,26)27)15-8-16(23)10-17(24)9-15/h4-5,7-10,12,20,29H,6,11H2,1-3H3.
What are the key properties of 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-ol?
1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-ol has a molecular weight of 460.32 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-methylbutan-1-ol is sourced from PubChem (CID 67447069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).