1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one

C15H16ClFN2O2 — CID 63344871

IUPAC1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1nc(Cc2ccc(F)cc2Cl)no1
InChIInChI=1S/C15H16ClFN2O2/c1-15(2,3)12(20)8-14-18-13(19-21-14)6-9-4-5-10(17)7-11(9)16/h4-5,7H,6,8H2,1-3H3
InChIKeyIOAMIOBJXSLMKM-UHFFFAOYSA-N
MW310.76 g/mol
LogP3.61
Rot. Bonds4

About 1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one

1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one (PubChem CID 63344871) has the molecular formula C15H16ClFN2O2 and a molecular weight of 310.76 g/mol. Its IUPAC name is 1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
PubChem CID63344871
Molecular FormulaC15H16ClFN2O2
Molecular Weight310.76 g/mol
Exact Mass310.09
IUPAC Name1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1nc(Cc2ccc(F)cc2Cl)no1
InChIInChI=1S/C15H16ClFN2O2/c1-15(2,3)12(20)8-14-18-13(19-21-14)6-9-4-5-10(17)7-11(9)16/h4-5,7H,6,8H2,1-3H3
InChIKeyIOAMIOBJXSLMKM-UHFFFAOYSA-N
XLogP3.61
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one with MolForge

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Related Compounds

3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 63035433
2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 63034936
3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dimethylbutan-2-amine
CID 65261818
3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine
CID 103157675
4-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine
CID 63034928
1-[1-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]ethanol
CID 136573702
methyl 1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79714467
3-[(2-chloro-4-fluorophenyl)methyl]-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
CID 102655449
3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
CID 63345293
1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
CID 66154503
3-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine
CID 63036885
3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 20818911

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one (CID 63344871) is 1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)Cc1nc(Cc2ccc(F)cc2Cl)no1.
What is the InChIKey of 1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one?
The InChIKey is IOAMIOBJXSLMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O2/c1-15(2,3)12(20)8-14-18-13(19-21-14)6-9-4-5-10(17)7-11(9)16/h4-5,7H,6,8H2,1-3H3.
What are the key properties of 1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one?
1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one has a molecular weight of 310.76 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 63344871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).