(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride

C12H15ClFN3O — CID 119947990

IUPAC(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride
SMILESCC[C@H](N)c1nc(-c2ccc(C)c(F)c2)no1.Cl
InChIInChI=1S/C12H14FN3O.ClH/c1-3-10(14)12-15-11(16-17-12)8-5-4-7(2)9(13)6-8;/h4-6,10H,3,14H2,1-2H3;1H/t10-;/m0./s1
InChIKeyBVNZYJXYWDLERC-PPHPATTJSA-N
MW271.72 g/mol
LogP3.02
Rot. Bonds3

About (1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride

(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride (PubChem CID 119947990) has the molecular formula C12H15ClFN3O and a molecular weight of 271.72 g/mol. Its IUPAC name is (1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride
PubChem CID119947990
Molecular FormulaC12H15ClFN3O
Molecular Weight271.72 g/mol
Exact Mass271.09
IUPAC Name(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride
SMILESCC[C@H](N)c1nc(-c2ccc(C)c(F)c2)no1.Cl
InChIInChI=1S/C12H14FN3O.ClH/c1-3-10(14)12-15-11(16-17-12)8-5-4-7(2)9(13)6-8;/h4-6,10H,3,14H2,1-2H3;1H/t10-;/m0./s1
InChIKeyBVNZYJXYWDLERC-PPHPATTJSA-N
XLogP3.02
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 93350969
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 71756178
(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899352
(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
CID 29038509
(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
CID 29038512
(R)-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 29288002
(1R)-1-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 94420580
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103832498
4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106523497
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-thiophen-2-ylmethanamine
CID 115284891
5-[1-(4-ethoxyphenoxy)ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 112815966
(1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride
CID 119947822

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride (CID 119947990) is (1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride is CC[C@H](N)c1nc(-c2ccc(C)c(F)c2)no1.Cl.
What is the InChIKey of (1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride?
The InChIKey is BVNZYJXYWDLERC-PPHPATTJSA-N. The full InChI is InChI=1S/C12H14FN3O.ClH/c1-3-10(14)12-15-11(16-17-12)8-5-4-7(2)9(13)6-8;/h4-6,10H,3,14H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride?
(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride has a molecular weight of 271.72 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride is sourced from PubChem (CID 119947990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).