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

C11H11F2N3OS — CID 63809488

IUPAC1-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(Sc2nnc(C)o2)c(F)c1
InChIInChI=1S/C11H11F2N3OS/c1-6-15-16-11(17-6)18-10-8(12)3-7(5-14-2)4-9(10)13/h3-4,14H,5H2,1-2H3
InChIKeyXKUXNBHNNUJRHN-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.53
Rot. Bonds4

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

1-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine (PubChem CID 63809488) has the molecular formula C11H11F2N3OS and a molecular weight of 271.29 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine
PubChem CID63809488
Molecular FormulaC11H11F2N3OS
Molecular Weight271.29 g/mol
Exact Mass271.06
IUPAC Name1-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(Sc2nnc(C)o2)c(F)c1
InChIInChI=1S/C11H11F2N3OS/c1-6-15-16-11(17-6)18-10-8(12)3-7(5-14-2)4-9(10)13/h3-4,14H,5H2,1-2H3
InChIKeyXKUXNBHNNUJRHN-UHFFFAOYSA-N
XLogP2.53
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine (CID 63809488) is 1-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine is CNCc1cc(F)c(Sc2nnc(C)o2)c(F)c1.
What is the InChIKey of 1-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine?
The InChIKey is XKUXNBHNNUJRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3OS/c1-6-15-16-11(17-6)18-10-8(12)3-7(5-14-2)4-9(10)13/h3-4,14H,5H2,1-2H3.
What are the key properties of 1-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine?
1-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine has a molecular weight of 271.29 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 63809488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).