2-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine

C12H13F2N3S — CID 82818703

IUPAC2-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
SMILESCNCCc1nnc(-c2c(F)ccc(C)c2F)s1
InChIInChI=1S/C12H13F2N3S/c1-7-3-4-8(13)10(11(7)14)12-17-16-9(18-12)5-6-15-2/h3-4,15H,5-6H2,1-2H3
InChIKeyKKBRUSROBJZDOK-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.55
Rot. Bonds4

About 2-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine

2-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine (PubChem CID 82818703) has the molecular formula C12H13F2N3S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
PubChem CID82818703
Molecular FormulaC12H13F2N3S
Molecular Weight269.32 g/mol
Exact Mass269.08
IUPAC Name2-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
SMILESCNCCc1nnc(-c2c(F)ccc(C)c2F)s1
InChIInChI=1S/C12H13F2N3S/c1-7-3-4-8(13)10(11(7)14)12-17-16-9(18-12)5-6-15-2/h3-4,15H,5-6H2,1-2H3
InChIKeyKKBRUSROBJZDOK-UHFFFAOYSA-N
XLogP2.55
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
CID 82818224
2-[5-(2-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
CID 114025393
2-[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
CID 103406787
N-methyl-2-[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 106754424
N-[1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 82818389
N-[2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 81478434
2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazole
CID 82819191
2-[5-(2-bromo-6-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine
CID 114561280
2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)ethanamine
CID 81478873
N-methyl-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 104633078
N-[3-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
CID 81480568
3-[5-(3-chloro-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
CID 103406729

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
The IUPAC name of 2-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine (CID 82818703) is 2-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine.
What is the SMILES notation for 2-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
The canonical SMILES for 2-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine is CNCCc1nnc(-c2c(F)ccc(C)c2F)s1.
What is the InChIKey of 2-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
The InChIKey is KKBRUSROBJZDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3S/c1-7-3-4-8(13)10(11(7)14)12-17-16-9(18-12)5-6-15-2/h3-4,15H,5-6H2,1-2H3.
What are the key properties of 2-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
2-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine has a molecular weight of 269.32 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine is sourced from PubChem (CID 82818703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).