1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine

C13H15ClFN3O — CID 63092753

IUPAC1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)C(N)c1nc(-c2ccc(F)c(Cl)c2)no1
InChIInChI=1S/C13H15ClFN3O/c1-13(2,3)10(16)12-17-11(18-19-12)7-4-5-9(15)8(14)6-7/h4-6,10H,16H2,1-3H3
InChIKeyGTBBAETVINLSBV-UHFFFAOYSA-N
MW283.73 g/mol
LogP3.58
Rot. Bonds2

About 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine

1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine (PubChem CID 63092753) has the molecular formula C13H15ClFN3O and a molecular weight of 283.73 g/mol. Its IUPAC name is 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
PubChem CID63092753
Molecular FormulaC13H15ClFN3O
Molecular Weight283.73 g/mol
Exact Mass283.09
IUPAC Name1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)C(N)c1nc(-c2ccc(F)c(Cl)c2)no1
InChIInChI=1S/C13H15ClFN3O/c1-13(2,3)10(16)12-17-11(18-19-12)7-4-5-9(15)8(14)6-7/h4-6,10H,16H2,1-3H3
InChIKeyGTBBAETVINLSBV-UHFFFAOYSA-N
XLogP3.58
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.73
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 63092751
(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899352
1-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 107922402
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 63093086
(1R)-2,2-dimethyl-1-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 104899417
(1R)-2,2-dimethyl-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 106847396
[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-cyclohexylmethanamine
CID 63092258
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901533
(1S)-1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 107501935
N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 55241131
(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 82616661
(1R)-1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899548

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine?
The IUPAC name of 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine (CID 63092753) is 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine?
The canonical SMILES for 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine is CC(C)(C)C(N)c1nc(-c2ccc(F)c(Cl)c2)no1.
What is the InChIKey of 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine?
The InChIKey is GTBBAETVINLSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O/c1-13(2,3)10(16)12-17-11(18-19-12)7-4-5-9(15)8(14)6-7/h4-6,10H,16H2,1-3H3.
What are the key properties of 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine?
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine has a molecular weight of 283.73 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 63092753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).