3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol

C12H10ClF3N2O2 — CID 63345855

IUPAC3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol
SMILESOC(Cc1nc(Cc2cccc(Cl)c2)no1)C(F)(F)F
InChIInChI=1S/C12H10ClF3N2O2/c13-8-3-1-2-7(4-8)5-10-17-11(20-18-10)6-9(19)12(14,15)16/h1-4,9,19H,5-6H2
InChIKeyIFTAGPZMEGZKBY-UHFFFAOYSA-N
MW306.67 g/mol
LogP2.78
Rot. Bonds4

About 3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol

3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 63345855) has the molecular formula C12H10ClF3N2O2 and a molecular weight of 306.67 g/mol. Its IUPAC name is 3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID63345855
Molecular FormulaC12H10ClF3N2O2
Molecular Weight306.67 g/mol
Exact Mass306.04
IUPAC Name3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol
SMILESOC(Cc1nc(Cc2cccc(Cl)c2)no1)C(F)(F)F
InChIInChI=1S/C12H10ClF3N2O2/c13-8-3-1-2-7(4-8)5-10-17-11(20-18-10)6-9(19)12(14,15)16/h1-4,9,19H,5-6H2
InChIKeyIFTAGPZMEGZKBY-UHFFFAOYSA-N
XLogP2.78
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.67
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 55200671
3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol
CID 63349341
[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methanol
CID 63757779
(2S)-3-(3-chlorophenyl)-1,1,1-trifluoropropan-2-ol
CID 94905409
1-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-amine
CID 64670458
1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol
CID 63349736
methyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
CID 79474900
3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol
CID 66152775
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
CID 63346227
N-[[5-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62504123
1,1,1-trifluoro-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 63346056
ethyl 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
CID 79474823

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol (CID 63345855) is 3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol is OC(Cc1nc(Cc2cccc(Cl)c2)no1)C(F)(F)F.
What is the InChIKey of 3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is IFTAGPZMEGZKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2O2/c13-8-3-1-2-7(4-8)5-10-17-11(20-18-10)6-9(19)12(14,15)16/h1-4,9,19H,5-6H2.
What are the key properties of 3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol?
3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 306.67 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 63345855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).