[4-[5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine

C11H9F6N3O — CID 57444855

IUPAC[4-[5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine
SMILESNCc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)ON2)cc1
InChIInChI=1S/C11H9F6N3O/c12-10(13,14)9(11(15,16)17)19-8(20-21-9)7-3-1-6(5-18)2-4-7/h1-4H,5,18H2,(H,19,20)
InChIKeyLNYJOBHFHBLBAF-UHFFFAOYSA-N
MW313.20 g/mol
LogP2.25
Rot. Bonds2

About [4-[5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine

[4-[5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine (PubChem CID 57444855) has the molecular formula C11H9F6N3O and a molecular weight of 313.20 g/mol. Its IUPAC name is [4-[5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine
PubChem CID57444855
Molecular FormulaC11H9F6N3O
Molecular Weight313.20 g/mol
Exact Mass313.06
IUPAC Name[4-[5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine
SMILESNCc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)ON2)cc1
InChIInChI=1S/C11H9F6N3O/c12-10(13,14)9(11(15,16)17)19-8(20-21-9)7-3-1-6(5-18)2-4-7/h1-4H,5,18H2,(H,19,20)
InChIKeyLNYJOBHFHBLBAF-UHFFFAOYSA-N
XLogP2.25
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine?
The IUPAC name of [4-[5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine (CID 57444855) is [4-[5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine.
What is the SMILES notation for [4-[5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine?
The canonical SMILES for [4-[5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine is NCc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)ON2)cc1.
What is the InChIKey of [4-[5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine?
The InChIKey is LNYJOBHFHBLBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6N3O/c12-10(13,14)9(11(15,16)17)19-8(20-21-9)7-3-1-6(5-18)2-4-7/h1-4H,5,18H2,(H,19,20).
What are the key properties of [4-[5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine?
[4-[5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine has a molecular weight of 313.20 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5,5-bis(trifluoromethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]methanamine is sourced from PubChem (CID 57444855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).