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

C12H13ClFN3O — CID 63093086

IUPAC1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCCC(N)c1nc(-c2ccc(F)c(Cl)c2)no1
InChIInChI=1S/C12H13ClFN3O/c1-2-3-10(15)12-16-11(17-18-12)7-4-5-9(14)8(13)6-7/h4-6,10H,2-3,15H2,1H3
InChIKeyFUBSJTPQWKCMSA-UHFFFAOYSA-N
MW269.71 g/mol
LogP3.33
Rot. Bonds4

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

1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 63093086) has the molecular formula C12H13ClFN3O and a molecular weight of 269.71 g/mol. Its IUPAC name is 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID63093086
Molecular FormulaC12H13ClFN3O
Molecular Weight269.71 g/mol
Exact Mass269.07
IUPAC Name1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCCC(N)c1nc(-c2ccc(F)c(Cl)c2)no1
InChIInChI=1S/C12H13ClFN3O/c1-2-3-10(15)12-16-11(17-18-12)7-4-5-9(14)8(13)6-7/h4-6,10H,2-3,15H2,1H3
InChIKeyFUBSJTPQWKCMSA-UHFFFAOYSA-N
XLogP3.33
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 81491985
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103832498
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 63092751
4-[5-[(1S)-1-aminobutyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136999024
(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 93057298
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 63092753
1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 43630163
1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 115565639
(1R)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565672
1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43630127
1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43630132
(1S)-1-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107144899

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 63093086) is 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CCCC(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]butan-1-amine?
The InChIKey is FUBSJTPQWKCMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O/c1-2-3-10(15)12-16-11(17-18-12)7-4-5-9(14)8(13)6-7/h4-6,10H,2-3,15H2,1H3.
What are the key properties of 1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 269.71 g/mol, XLogP of 3.33, 4 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]butan-1-amine is sourced from PubChem (CID 63093086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).