3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one

C12H7Cl2F3N2O2 — CID 63345293

IUPAC3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
SMILESO=C(Cc1nc(Cc2ccc(Cl)c(Cl)c2)no1)C(F)(F)F
InChIInChI=1S/C12H7Cl2F3N2O2/c13-7-2-1-6(3-8(7)14)4-10-18-11(21-19-10)5-9(20)12(15,16)17/h1-3H,4-5H2
InChIKeyJQGWMZYMIMYVIN-UHFFFAOYSA-N
MW339.10 g/mol
LogP3.64
Rot. Bonds4

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

3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one (PubChem CID 63345293) has the molecular formula C12H7Cl2F3N2O2 and a molecular weight of 339.10 g/mol. Its IUPAC name is 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
PubChem CID63345293
Molecular FormulaC12H7Cl2F3N2O2
Molecular Weight339.10 g/mol
Exact Mass337.98
IUPAC Name3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
SMILESO=C(Cc1nc(Cc2ccc(Cl)c(Cl)c2)no1)C(F)(F)F
InChIInChI=1S/C12H7Cl2F3N2O2/c13-7-2-1-6(3-8(7)14)4-10-18-11(21-19-10)5-9(20)12(15,16)17/h1-3H,4-5H2
InChIKeyJQGWMZYMIMYVIN-UHFFFAOYSA-N
XLogP3.64
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.10
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
CID 79474355
2-[[3-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156545834
1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol
CID 63349736
1-amino-3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 66002579
1-[[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-amine
CID 64671857
1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63349735
1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
CID 63344871
1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
CID 63349821
1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346367
1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 63349689
3-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
CID 65129486
methyl 2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
CID 79474499

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one (CID 63345293) is 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one is O=C(Cc1nc(Cc2ccc(Cl)c(Cl)c2)no1)C(F)(F)F.
What is the InChIKey of 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one?
The InChIKey is JQGWMZYMIMYVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F3N2O2/c13-7-2-1-6(3-8(7)14)4-10-18-11(21-19-10)5-9(20)12(15,16)17/h1-3H,4-5H2.
What are the key properties of 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one?
3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one has a molecular weight of 339.10 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 63345293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).