1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine

C15H19ClFN3O — CID 63350302

IUPAC1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine
SMILESCNC(Cc1nc(-c2ccc(F)cc2Cl)no1)C(C)(C)C
InChIInChI=1S/C15H19ClFN3O/c1-15(2,3)12(18-4)8-13-19-14(20-21-13)10-6-5-9(17)7-11(10)16/h5-7,12,18H,8H2,1-4H3
InChIKeyJRJBTKXMSPFICI-UHFFFAOYSA-N
MW311.79 g/mol
LogP3.71
Rot. Bonds4

About 1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine

1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine (PubChem CID 63350302) has the molecular formula C15H19ClFN3O and a molecular weight of 311.79 g/mol. Its IUPAC name is 1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine.

Molecular Properties

Compound Name1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine
PubChem CID63350302
Molecular FormulaC15H19ClFN3O
Molecular Weight311.79 g/mol
Exact Mass311.12
IUPAC Name1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine
SMILESCNC(Cc1nc(-c2ccc(F)cc2Cl)no1)C(C)(C)C
InChIInChI=1S/C15H19ClFN3O/c1-15(2,3)12(18-4)8-13-19-14(20-21-13)10-6-5-9(17)7-11(10)16/h5-7,12,18H,8H2,1-4H3
InChIKeyJRJBTKXMSPFICI-UHFFFAOYSA-N
XLogP3.71
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol
CID 63349225
1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63350300
4-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63350438
3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 62944820
4-[[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 63845942
3-(2-chloro-4-fluorophenyl)-5-(3-chloropropyl)-1,2,4-oxadiazole
CID 62945973
5-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82847241
5-chloro-3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole
CID 62944891
1-[(2R)-1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]piperidin-2-one
CID 99838308
N-[[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine
CID 63757774
1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine
CID 63352296
5-but-3-ynyl-3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole
CID 121002827

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine?
The IUPAC name of 1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine (CID 63350302) is 1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine.
What is the SMILES notation for 1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine?
The canonical SMILES for 1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine is CNC(Cc1nc(-c2ccc(F)cc2Cl)no1)C(C)(C)C.
What is the InChIKey of 1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine?
The InChIKey is JRJBTKXMSPFICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3O/c1-15(2,3)12(18-4)8-13-19-14(20-21-13)10-6-5-9(17)7-11(10)16/h5-7,12,18H,8H2,1-4H3.
What are the key properties of 1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine?
1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine has a molecular weight of 311.79 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine is sourced from PubChem (CID 63350302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).