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

C19H16Cl2F3NO2 — CID 67124233

IUPAC1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethanol
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(C)O
InChIInChI=1S/C19H16Cl2F3NO2/c1-10-5-12(3-4-16(10)11(2)26)17-9-18(27-25-17,19(22,23)24)13-6-14(20)8-15(21)7-13/h3-8,11,26H,9H2,1-2H3
InChIKeyWXEDZTGCQUCZHT-UHFFFAOYSA-N
MW418.24 g/mol
LogP5.94
Rot. Bonds3

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

1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethanol (PubChem CID 67124233) has the molecular formula C19H16Cl2F3NO2 and a molecular weight of 418.24 g/mol. Its IUPAC name is 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethanol.

Molecular Properties

Compound Name1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethanol
PubChem CID67124233
Molecular FormulaC19H16Cl2F3NO2
Molecular Weight418.24 g/mol
Exact Mass417.05
IUPAC Name1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethanol
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(C)O
InChIInChI=1S/C19H16Cl2F3NO2/c1-10-5-12(3-4-16(10)11(2)26)17-9-18(27-25-17,19(22,23)24)13-6-14(20)8-15(21)7-13/h3-8,11,26H,9H2,1-2H3
InChIKeyWXEDZTGCQUCZHT-UHFFFAOYSA-N
XLogP5.94
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.24
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-(3,5-Dichlorophenyl)-5-(tri fluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoic acid
CID 23159811
5-(3,5-Dichlorophenyl)-3-(3-fluoro-4-methylphenyl)-5-trifluoromethyl-4,5-dihydroisoxazole
CID 23159813
5-(3,5-Dichlorophenyl)-3-(3-fluoro-4-hydroxymethylphenyl)-5-trifluoromethyl-4,5-dihydroisoxazole
CID 23159818
5-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chloro-4-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 25157374
3-(4-chloro-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 25157663
N-(5-(5-(3,5-dichlorophenyl)-4,5-dihydro-5-trifluoromethyl-3-isoxazolyl)-2-methylphenyl)methoxyacetamide
CID 53628316
3-[3,4-Bis(bromomethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-isoxazole
CID 58200076
4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-2-methylbenzonitrile
CID 58200108
5-(3,5-dichlorophenyl)-3-(1,3-dihydro-2-benzofuran-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 58200123
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-2-benzofuran-1(3H)-imine
CID 58200151
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-2,3-dihydro-1H-inden-1-ol
CID 58200182
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-methyl-3H-2-benzofuran-1-imine
CID 58200184

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]ethanol?
The IUPAC name of 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethanol (CID 67124233) is 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethanol.
What is the SMILES notation for 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethanol?
The canonical SMILES for 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethanol is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(C)O.
What is the InChIKey of 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethanol?
The InChIKey is WXEDZTGCQUCZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F3NO2/c1-10-5-12(3-4-16(10)11(2)26)17-9-18(27-25-17,19(22,23)24)13-6-14(20)8-15(21)7-13/h3-8,11,26H,9H2,1-2H3.
What are the key properties of 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethanol?
1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethanol has a molecular weight of 418.24 g/mol, XLogP of 5.94, 3 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]ethanol is sourced from PubChem (CID 67124233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).