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

C12H20F3N3S — CID 106261063

IUPAC5-(2-methylpropyl)-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)Cc1nnc(NC(C)CCCC(F)(F)F)s1
InChIInChI=1S/C12H20F3N3S/c1-8(2)7-10-17-18-11(19-10)16-9(3)5-4-6-12(13,14)15/h8-9H,4-7H2,1-3H3,(H,16,18)
InChIKeySXDWYBDPFAIYDO-UHFFFAOYSA-N
MW295.37 g/mol
LogP4.27
Rot. Bonds7

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

5-(2-methylpropyl)-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 106261063) has the molecular formula C12H20F3N3S and a molecular weight of 295.37 g/mol. Its IUPAC name is 5-(2-methylpropyl)-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(2-methylpropyl)-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine
PubChem CID106261063
Molecular FormulaC12H20F3N3S
Molecular Weight295.37 g/mol
Exact Mass295.13
IUPAC Name5-(2-methylpropyl)-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)Cc1nnc(NC(C)CCCC(F)(F)F)s1
InChIInChI=1S/C12H20F3N3S/c1-8(2)7-10-17-18-11(19-10)16-9(3)5-4-6-12(13,14)15/h8-9H,4-7H2,1-3H3,(H,16,18)
InChIKeySXDWYBDPFAIYDO-UHFFFAOYSA-N
XLogP4.27
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(2-methylpropyl)-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine (CID 106261063) is 5-(2-methylpropyl)-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(2-methylpropyl)-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(2-methylpropyl)-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine is CC(C)Cc1nnc(NC(C)CCCC(F)(F)F)s1.
What is the InChIKey of 5-(2-methylpropyl)-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is SXDWYBDPFAIYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3S/c1-8(2)7-10-17-18-11(19-10)16-9(3)5-4-6-12(13,14)15/h8-9H,4-7H2,1-3H3,(H,16,18).
What are the key properties of 5-(2-methylpropyl)-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine?
5-(2-methylpropyl)-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 295.37 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-N-(6,6,6-trifluorohexan-2-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 106261063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).