5-methyl-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine

C9H14F3N3S — CID 103580488

IUPAC5-methyl-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(NC(C)CCCC(F)(F)F)s1
InChIInChI=1S/C9H14F3N3S/c1-6(4-3-5-9(10,11)12)13-8-15-14-7(2)16-8/h6H,3-5H2,1-2H3,(H,13,15)
InChIKeyLKEJHWRNESHVIS-UHFFFAOYSA-N
MW253.29 g/mol
LogP3.38
Rot. Bonds5

About 5-methyl-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine

5-methyl-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 103580488) has the molecular formula C9H14F3N3S and a molecular weight of 253.29 g/mol. Its IUPAC name is 5-methyl-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-methyl-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine
PubChem CID103580488
Molecular FormulaC9H14F3N3S
Molecular Weight253.29 g/mol
Exact Mass253.09
IUPAC Name5-methyl-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(NC(C)CCCC(F)(F)F)s1
InChIInChI=1S/C9H14F3N3S/c1-6(4-3-5-9(10,11)12)13-8-15-14-7(2)16-8/h6H,3-5H2,1-2H3,(H,13,15)
InChIKeyLKEJHWRNESHVIS-UHFFFAOYSA-N
XLogP3.38
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-methyl-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine (CID 103580488) is 5-methyl-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-methyl-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-methyl-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine is Cc1nnc(NC(C)CCCC(F)(F)F)s1.
What is the InChIKey of 5-methyl-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is LKEJHWRNESHVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3S/c1-6(4-3-5-9(10,11)12)13-8-15-14-7(2)16-8/h6H,3-5H2,1-2H3,(H,13,15).
What are the key properties of 5-methyl-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine?
5-methyl-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 253.29 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 103580488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).