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

C12H9F6N3O — CID 141195043

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine
SMILESCc1nnc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
InChIInChI=1S/C12H9F6N3O/c1-6-20-21-10(22-6)19-5-7-2-8(11(13,14)15)4-9(3-7)12(16,17)18/h2-4H,5H2,1H3,(H,19,21)
InChIKeyHRDROICZJOAAFV-UHFFFAOYSA-N
MW325.21 g/mol
LogP4.03
Rot. Bonds3

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine (PubChem CID 141195043) has the molecular formula C12H9F6N3O and a molecular weight of 325.21 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine
PubChem CID141195043
Molecular FormulaC12H9F6N3O
Molecular Weight325.21 g/mol
Exact Mass325.06
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine
SMILESCc1nnc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
InChIInChI=1S/C12H9F6N3O/c1-6-20-21-10(22-6)19-5-7-2-8(11(13,14)15)4-9(3-7)12(16,17)18/h2-4H,5H2,1H3,(H,19,21)
InChIKeyHRDROICZJOAAFV-UHFFFAOYSA-N
XLogP4.03
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine (CID 141195043) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine is Cc1nnc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine?
The InChIKey is HRDROICZJOAAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6N3O/c1-6-20-21-10(22-6)19-5-7-2-8(11(13,14)15)4-9(3-7)12(16,17)18/h2-4H,5H2,1H3,(H,19,21).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine has a molecular weight of 325.21 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 141195043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).