(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine

C12H13F2N3O — CID 103832498

IUPAC(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC[C@@H](N)c1nc(-c2ccc(F)c(F)c2)no1
InChIInChI=1S/C12H13F2N3O/c1-2-3-10(15)12-16-11(17-18-12)7-4-5-8(13)9(14)6-7/h4-6,10H,2-3,15H2,1H3/t10-/m1/s1
InChIKeyQKZTZFDWFJXGIY-SNVBAGLBSA-N
MW253.25 g/mol
LogP2.81
Rot. Bonds4

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

(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 103832498) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is (1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID103832498
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC[C@@H](N)c1nc(-c2ccc(F)c(F)c2)no1
InChIInChI=1S/C12H13F2N3O/c1-2-3-10(15)12-16-11(17-18-12)7-4-5-8(13)9(14)6-7/h4-6,10H,2-3,15H2,1H3/t10-/m1/s1
InChIKeyQKZTZFDWFJXGIY-SNVBAGLBSA-N
XLogP2.81
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.81
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]butan-1-amine
CID 63093086
4-[5-[(1S)-1-aminobutyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136999024
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909386
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]-2-methylpropan-1-amine
CID 104901533
1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 43630163
(1R)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565672
(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 93057298
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-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 93350969
(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride
CID 119947990

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of (1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 103832498) is (1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for (1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for (1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CCC[C@@H](N)c1nc(-c2ccc(F)c(F)c2)no1.
What is the InChIKey of (1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is QKZTZFDWFJXGIY-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13F2N3O/c1-2-3-10(15)12-16-11(17-18-12)7-4-5-8(13)9(14)6-7/h4-6,10H,2-3,15H2,1H3/t10-/m1/s1.
What are the key properties of (1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 253.25 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 103832498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).