N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]butan-2-amine

C15H18F3N3O — CID 75521374

IUPACN-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]butan-2-amine
SMILESCc1nnc(CNC(C)C(C)c2ccccc2C(F)(F)F)o1
InChIInChI=1S/C15H18F3N3O/c1-9(10(2)19-8-14-21-20-11(3)22-14)12-6-4-5-7-13(12)15(16,17)18/h4-7,9-10,19H,8H2,1-3H3
InChIKeyWTUPZDTZCPOHTK-UHFFFAOYSA-N
MW313.32 g/mol
LogP3.68
Rot. Bonds5

About N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]butan-2-amine

N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]butan-2-amine (PubChem CID 75521374) has the molecular formula C15H18F3N3O and a molecular weight of 313.32 g/mol. Its IUPAC name is N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]butan-2-amine.

Molecular Properties

Compound NameN-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]butan-2-amine
PubChem CID75521374
Molecular FormulaC15H18F3N3O
Molecular Weight313.32 g/mol
Exact Mass313.14
IUPAC NameN-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]butan-2-amine
SMILESCc1nnc(CNC(C)C(C)c2ccccc2C(F)(F)F)o1
InChIInChI=1S/C15H18F3N3O/c1-9(10(2)19-8-14-21-20-11(3)22-14)12-6-4-5-7-13(12)15(16,17)18/h4-7,9-10,19H,8H2,1-3H3
InChIKeyWTUPZDTZCPOHTK-UHFFFAOYSA-N
XLogP3.68
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]butan-2-amine?
The IUPAC name of N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]butan-2-amine (CID 75521374) is N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]butan-2-amine.
What is the SMILES notation for N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]butan-2-amine?
The canonical SMILES for N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]butan-2-amine is Cc1nnc(CNC(C)C(C)c2ccccc2C(F)(F)F)o1.
What is the InChIKey of N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]butan-2-amine?
The InChIKey is WTUPZDTZCPOHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O/c1-9(10(2)19-8-14-21-20-11(3)22-14)12-6-4-5-7-13(12)15(16,17)18/h4-7,9-10,19H,8H2,1-3H3.
What are the key properties of N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]butan-2-amine?
N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]butan-2-amine has a molecular weight of 313.32 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]butan-2-amine is sourced from PubChem (CID 75521374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).