(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine

C11H12FN3O — CID 82616661

IUPAC(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCc1cc(-c2noc([C@H](C)N)n2)ccc1F
InChIInChI=1S/C11H12FN3O/c1-6-5-8(3-4-9(6)12)10-14-11(7(2)13)16-15-10/h3-5,7H,13H2,1-2H3/t7-/m0/s1
InChIKeyISRCMEDVZCVWKO-ZETCQYMHSA-N
MW221.23 g/mol
LogP2.20
Rot. Bonds2

About (1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine

(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 82616661) has the molecular formula C11H12FN3O and a molecular weight of 221.23 g/mol. Its IUPAC name is (1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID82616661
Molecular FormulaC11H12FN3O
Molecular Weight221.23 g/mol
Exact Mass221.10
IUPAC Name(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCc1cc(-c2noc([C@H](C)N)n2)ccc1F
InChIInChI=1S/C11H12FN3O/c1-6-5-8(3-4-9(6)12)10-14-11(7(2)13)16-15-10/h3-5,7H,13H2,1-2H3/t7-/m0/s1
InChIKeyISRCMEDVZCVWKO-ZETCQYMHSA-N
XLogP2.20
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 71756178
(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66263585
(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 93350969
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 63092751
4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685803
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 63344244
5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole
CID 63773042
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901533
4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63348448
(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 162768019
(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899352
4-amino-2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 82626703

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of (1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine (CID 82616661) is (1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for (1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for (1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine is Cc1cc(-c2noc([C@H](C)N)n2)ccc1F.
What is the InChIKey of (1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is ISRCMEDVZCVWKO-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12FN3O/c1-6-5-8(3-4-9(6)12)10-14-11(7(2)13)16-15-10/h3-5,7H,13H2,1-2H3/t7-/m0/s1.
What are the key properties of (1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 221.23 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 82616661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).