1-[5-[2-[2-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

C16H19ClF3N3O — CID 120861553

IUPAC1-[5-[2-[2-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCC(Cc1nc(C2(N)CCC2)no1)c1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C16H18F3N3O.ClH/c1-10(11-5-2-3-6-12(11)16(17,18)19)9-13-21-14(22-23-13)15(20)7-4-8-15;/h2-3,5-6,10H,4,7-9,20H2,1H3;1H
InChIKeyORVGTPUQXCMFCW-UHFFFAOYSA-N
MW361.80 g/mol
LogP4.19
Rot. Bonds4

About 1-[5-[2-[2-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

1-[5-[2-[2-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120861553) has the molecular formula C16H19ClF3N3O and a molecular weight of 361.80 g/mol. Its IUPAC name is 1-[5-[2-[2-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[2-[2-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120861553
Molecular FormulaC16H19ClF3N3O
Molecular Weight361.80 g/mol
Exact Mass361.12
IUPAC Name1-[5-[2-[2-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCC(Cc1nc(C2(N)CCC2)no1)c1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C16H18F3N3O.ClH/c1-10(11-5-2-3-6-12(11)16(17,18)19)9-13-21-14(22-23-13)15(20)7-4-8-15;/h2-3,5-6,10H,4,7-9,20H2,1H3;1H
InChIKeyORVGTPUQXCMFCW-UHFFFAOYSA-N
XLogP4.19
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[2-(4-fluorophenyl)propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120861354
N-[1-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 120864112
1-[5-[2-(4-ethylphenyl)propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120864665
1-[5-[2-(3-fluorophenyl)propyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120856429
1-[5-[(2-butan-2-ylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120858878
1-[5-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861531
1-[5-(2-methylbutyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 114876400
1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120852897
1-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863268
1-[5-[2-(2-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863796
N-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-thiophen-2-ylethyl]acetamide;hydrochloride
CID 120862787
N-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120858617

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[2-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[2-[2-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120861553) is 1-[5-[2-[2-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[2-[2-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[2-[2-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is CC(Cc1nc(C2(N)CCC2)no1)c1ccccc1C(F)(F)F.Cl.
What is the InChIKey of 1-[5-[2-[2-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is ORVGTPUQXCMFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O.ClH/c1-10(11-5-2-3-6-12(11)16(17,18)19)9-13-21-14(22-23-13)15(20)7-4-8-15;/h2-3,5-6,10H,4,7-9,20H2,1H3;1H.
What are the key properties of 1-[5-[2-[2-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[2-[2-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 361.80 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[2-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120861553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).