2,2,2-trifluoro-1-(3-methyl-1,2-oxazol-5-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol

C15H9F6N3O3 — CID 139328757

IUPAC2,2,2-trifluoro-1-(3-methyl-1,2-oxazol-5-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol
SMILESCc1cc(C(O)(c2ccc(-c3noc(C(F)(F)F)n3)cc2)C(F)(F)F)on1
InChIInChI=1S/C15H9F6N3O3/c1-7-6-10(26-23-7)13(25,15(19,20)21)9-4-2-8(3-5-9)11-22-12(27-24-11)14(16,17)18/h2-6,25H,1H3
InChIKeyKQSQAVPXLMODTC-UHFFFAOYSA-N
MW393.24 g/mol
LogP3.85
Rot. Bonds3

About 2,2,2-trifluoro-1-(3-methyl-1,2-oxazol-5-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol

2,2,2-trifluoro-1-(3-methyl-1,2-oxazol-5-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol (PubChem CID 139328757) has the molecular formula C15H9F6N3O3 and a molecular weight of 393.24 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(3-methyl-1,2-oxazol-5-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(3-methyl-1,2-oxazol-5-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol
PubChem CID139328757
Molecular FormulaC15H9F6N3O3
Molecular Weight393.24 g/mol
Exact Mass393.05
IUPAC Name2,2,2-trifluoro-1-(3-methyl-1,2-oxazol-5-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol
SMILESCc1cc(C(O)(c2ccc(-c3noc(C(F)(F)F)n3)cc2)C(F)(F)F)on1
InChIInChI=1S/C15H9F6N3O3/c1-7-6-10(26-23-7)13(25,15(19,20)21)9-4-2-8(3-5-9)11-22-12(27-24-11)14(16,17)18/h2-6,25H,1H3
InChIKeyKQSQAVPXLMODTC-UHFFFAOYSA-N
XLogP3.85
TPSA85.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(2-bromo-1,1-dimethoxyethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 177169537
N,2-dimethyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanamide
CID 146270650
N-[1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethylidene]hydroxylamine
CID 137313932
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 19847727
3-(4-tert-butylsulfanylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 135370360
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676
N'-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzohydrazide
CID 130442122
N-cyclopropyl-2-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanamide
CID 146268616
N-(3-hydroxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230893
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879
imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
CID 139383494
1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethane-1,2-diol
CID 155192965

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(3-methyl-1,2-oxazol-5-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-(3-methyl-1,2-oxazol-5-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol (CID 139328757) is 2,2,2-trifluoro-1-(3-methyl-1,2-oxazol-5-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-(3-methyl-1,2-oxazol-5-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-(3-methyl-1,2-oxazol-5-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol is Cc1cc(C(O)(c2ccc(-c3noc(C(F)(F)F)n3)cc2)C(F)(F)F)on1.
What is the InChIKey of 2,2,2-trifluoro-1-(3-methyl-1,2-oxazol-5-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol?
The InChIKey is KQSQAVPXLMODTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F6N3O3/c1-7-6-10(26-23-7)13(25,15(19,20)21)9-4-2-8(3-5-9)11-22-12(27-24-11)14(16,17)18/h2-6,25H,1H3.
What are the key properties of 2,2,2-trifluoro-1-(3-methyl-1,2-oxazol-5-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol?
2,2,2-trifluoro-1-(3-methyl-1,2-oxazol-5-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol has a molecular weight of 393.24 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(3-methyl-1,2-oxazol-5-yl)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol is sourced from PubChem (CID 139328757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).