3-[2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-5-methyl-1,2-oxazole

C21H17F6NO3 — CID 87580657

IUPAC3-[2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-5-methyl-1,2-oxazole
SMILESCc1cc(CC(C)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)no1
InChIInChI=1S/C21H17F6NO3/c1-13-9-16(28-31-13)12-19(2,14-5-3-7-17(10-14)29-20(22,23)24)15-6-4-8-18(11-15)30-21(25,26)27/h3-11H,12H2,1-2H3
InChIKeyIEEDCRNJAZZBML-UHFFFAOYSA-N
MW445.36 g/mol
LogP6.33
Rot. Bonds6

About 3-[2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-5-methyl-1,2-oxazole

3-[2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-5-methyl-1,2-oxazole (PubChem CID 87580657) has the molecular formula C21H17F6NO3 and a molecular weight of 445.36 g/mol. Its IUPAC name is 3-[2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-5-methyl-1,2-oxazole
PubChem CID87580657
Molecular FormulaC21H17F6NO3
Molecular Weight445.36 g/mol
Exact Mass445.11
IUPAC Name3-[2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-5-methyl-1,2-oxazole
SMILESCc1cc(CC(C)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)no1
InChIInChI=1S/C21H17F6NO3/c1-13-9-16(28-31-13)12-19(2,14-5-3-7-17(10-14)29-20(22,23)24)15-6-4-8-18(11-15)30-21(25,26)27/h3-11H,12H2,1-2H3
InChIKeyIEEDCRNJAZZBML-UHFFFAOYSA-N
XLogP6.33
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.36
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-5-methyl-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methyl-1,2-oxazol-5-yl)-1-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 71128000
3,3-dimethyl-2-[3-(trifluoromethoxy)phenyl]butan-2-ol
CID 113302780
1-(3-methylpenta-1,4-dien-3-yl)-3-(trifluoromethoxy)benzene
CID 169282369
3-[3-(trifluoromethoxy)phenyl]pentan-3-ol
CID 62917897
1-cyclopentyl-3-[2-(3-methyl-1,2-oxazol-5-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
CID 23582339
N-tert-butyl-3-methyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 81022570
1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
CID 23582398
5-(iodomethyl)-2-[(2S)-1-phenyl-2-[3-(trifluoromethoxy)phenyl]propan-2-yl]pyridine
CID 89347606
3-(2,2-dimethylbutyl)-5-methyl-1,2-oxazole
CID 155129451
4-methoxy-2-[3-(trifluoromethoxy)phenyl]butan-2-ol
CID 55131912
ethane;1-methyl-3-(trifluoromethoxy)benzene
CID 142064343
1-(2-bromopropan-2-yloxy)-3-(trifluoromethoxy)benzene
CID 69380346

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-5-methyl-1,2-oxazole (CID 87580657) is 3-[2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-5-methyl-1,2-oxazole is Cc1cc(CC(C)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)no1.
What is the InChIKey of 3-[2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-5-methyl-1,2-oxazole?
The InChIKey is IEEDCRNJAZZBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6NO3/c1-13-9-16(28-31-13)12-19(2,14-5-3-7-17(10-14)29-20(22,23)24)15-6-4-8-18(11-15)30-21(25,26)27/h3-11H,12H2,1-2H3.
What are the key properties of 3-[2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-5-methyl-1,2-oxazole?
3-[2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-5-methyl-1,2-oxazole has a molecular weight of 445.36 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 87580657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).