3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol

C13H12BrF3N2O2 — CID 63742871

IUPAC3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol
SMILESCC(c1nc(Cc2cccc(Br)c2)no1)C(O)C(F)(F)F
InChIInChI=1S/C13H12BrF3N2O2/c1-7(11(20)13(15,16)17)12-18-10(19-21-12)6-8-3-2-4-9(14)5-8/h2-5,7,11,20H,6H2,1H3
InChIKeyCEILTZYXIYYJFC-UHFFFAOYSA-N
MW365.15 g/mol
LogP3.45
Rot. Bonds4

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

3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol (PubChem CID 63742871) has the molecular formula C13H12BrF3N2O2 and a molecular weight of 365.15 g/mol. Its IUPAC name is 3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol
PubChem CID63742871
Molecular FormulaC13H12BrF3N2O2
Molecular Weight365.15 g/mol
Exact Mass364.00
IUPAC Name3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol
SMILESCC(c1nc(Cc2cccc(Br)c2)no1)C(O)C(F)(F)F
InChIInChI=1S/C13H12BrF3N2O2/c1-7(11(20)13(15,16)17)12-18-10(19-21-12)6-8-3-2-4-9(14)5-8/h2-5,7,11,20H,6H2,1H3
InChIKeyCEILTZYXIYYJFC-UHFFFAOYSA-N
XLogP3.45
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.15
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1,1,1-trifluorobutan-2-ol
CID 63744232
1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 63349046
(2S)-2-amino-2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 93244209
N-[1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 63349047
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63349091
2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
CID 79798841
1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 81078926
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
CID 63346227
3-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine
CID 62595611
1,1,1-trifluoro-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63744740
1-amino-3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 66003567
N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 54924642

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol?
The IUPAC name of 3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol (CID 63742871) is 3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for 3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for 3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol is CC(c1nc(Cc2cccc(Br)c2)no1)C(O)C(F)(F)F.
What is the InChIKey of 3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol?
The InChIKey is CEILTZYXIYYJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2O2/c1-7(11(20)13(15,16)17)12-18-10(19-21-12)6-8-3-2-4-9(14)5-8/h2-5,7,11,20H,6H2,1H3.
What are the key properties of 3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol?
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol has a molecular weight of 365.15 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 63742871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).