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

C11H10F3N3OS — CID 172797392

IUPACN-methyl-1-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]sulfanyl]phenyl]methanamine
SMILESCNCc1ccc(Sc2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C11H10F3N3OS/c1-15-6-7-2-4-8(5-3-7)19-10-16-9(18-17-10)11(12,13)14/h2-5,15H,6H2,1H3
InChIKeyQJXMDHFRUNAJQG-UHFFFAOYSA-N
MW289.28 g/mol
LogP2.96
Rot. Bonds4

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

N-methyl-1-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]sulfanyl]phenyl]methanamine (PubChem CID 172797392) has the molecular formula C11H10F3N3OS and a molecular weight of 289.28 g/mol. Its IUPAC name is N-methyl-1-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]sulfanyl]phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]sulfanyl]phenyl]methanamine
PubChem CID172797392
Molecular FormulaC11H10F3N3OS
Molecular Weight289.28 g/mol
Exact Mass289.05
IUPAC NameN-methyl-1-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]sulfanyl]phenyl]methanamine
SMILESCNCc1ccc(Sc2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C11H10F3N3OS/c1-15-6-7-2-4-8(5-3-7)19-10-16-9(18-17-10)11(12,13)14/h2-5,15H,6H2,1H3
InChIKeyQJXMDHFRUNAJQG-UHFFFAOYSA-N
XLogP2.96
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]sulfanyl]phenyl]methanamine?
The IUPAC name of N-methyl-1-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]sulfanyl]phenyl]methanamine (CID 172797392) is N-methyl-1-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]sulfanyl]phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]sulfanyl]phenyl]methanamine?
The canonical SMILES for N-methyl-1-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]sulfanyl]phenyl]methanamine is CNCc1ccc(Sc2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-methyl-1-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]sulfanyl]phenyl]methanamine?
The InChIKey is QJXMDHFRUNAJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3OS/c1-15-6-7-2-4-8(5-3-7)19-10-16-9(18-17-10)11(12,13)14/h2-5,15H,6H2,1H3.
What are the key properties of N-methyl-1-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]sulfanyl]phenyl]methanamine?
N-methyl-1-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]sulfanyl]phenyl]methanamine has a molecular weight of 289.28 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]sulfanyl]phenyl]methanamine is sourced from PubChem (CID 172797392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).