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

C14H16ClF2N3O3S — CID 120859147

IUPAC1-[5-[[4-(difluoromethylsulfonyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(Cc3ccc(S(=O)(=O)C(F)F)cc3)n2)CCC1
InChIInChI=1S/C14H15F2N3O3S.ClH/c15-13(16)23(20,21)10-4-2-9(3-5-10)8-11-18-12(19-22-11)14(17)6-1-7-14;/h2-5,13H,1,6-8,17H2;1H
InChIKeyRSIUKAUGGUAPRS-UHFFFAOYSA-N
MW379.82 g/mol
LogP2.42
Rot. Bonds5

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

1-[5-[[4-(difluoromethylsulfonyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120859147) has the molecular formula C14H16ClF2N3O3S and a molecular weight of 379.82 g/mol. Its IUPAC name is 1-[5-[[4-(difluoromethylsulfonyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[[4-(difluoromethylsulfonyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120859147
Molecular FormulaC14H16ClF2N3O3S
Molecular Weight379.82 g/mol
Exact Mass379.06
IUPAC Name1-[5-[[4-(difluoromethylsulfonyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(Cc3ccc(S(=O)(=O)C(F)F)cc3)n2)CCC1
InChIInChI=1S/C14H15F2N3O3S.ClH/c15-13(16)23(20,21)10-4-2-9(3-5-10)8-11-18-12(19-22-11)14(17)6-1-7-14;/h2-5,13H,1,6-8,17H2;1H
InChIKeyRSIUKAUGGUAPRS-UHFFFAOYSA-N
XLogP2.42
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.82
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-[[4-(difluoromethylsulfonyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride with MolForge

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Related Compounds

1-[5-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120860856
1-[5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120856620
1-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 61352533
1-[5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120861786
1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120864155
1-[5-[2-(4-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859276
N-[4-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]cyclopropanecarboxamide
CID 120863866
1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120858568
1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120852897
1-[5-[2-(4-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 62504830
N-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-difluorobenzenesulfonamide
CID 120863376
1-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-methylcyclohexan-1-amine
CID 61353118

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-(difluoromethylsulfonyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[[4-(difluoromethylsulfonyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120859147) is 1-[5-[[4-(difluoromethylsulfonyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[[4-(difluoromethylsulfonyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[[4-(difluoromethylsulfonyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is Cl.NC1(c2noc(Cc3ccc(S(=O)(=O)C(F)F)cc3)n2)CCC1.
What is the InChIKey of 1-[5-[[4-(difluoromethylsulfonyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is RSIUKAUGGUAPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O3S.ClH/c15-13(16)23(20,21)10-4-2-9(3-5-10)8-11-18-12(19-22-11)14(17)6-1-7-14;/h2-5,13H,1,6-8,17H2;1H.
What are the key properties of 1-[5-[[4-(difluoromethylsulfonyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[[4-(difluoromethylsulfonyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 379.82 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-(difluoromethylsulfonyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120859147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).