N-(2-methylheptan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C11H18F3N3S — CID 137389790

IUPACN-(2-methylheptan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCCCCCC(C)(C)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H18F3N3S/c1-4-5-6-7-10(2,3)15-9-17-16-8(18-9)11(12,13)14/h4-7H2,1-3H3,(H,15,17)
InChIKeyCAEOSRVADLBTMA-UHFFFAOYSA-N
MW281.35 g/mol
LogP4.33
Rot. Bonds6

About N-(2-methylheptan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-(2-methylheptan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 137389790) has the molecular formula C11H18F3N3S and a molecular weight of 281.35 g/mol. Its IUPAC name is N-(2-methylheptan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2-methylheptan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID137389790
Molecular FormulaC11H18F3N3S
Molecular Weight281.35 g/mol
Exact Mass281.12
IUPAC NameN-(2-methylheptan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCCCCCC(C)(C)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H18F3N3S/c1-4-5-6-7-10(2,3)15-9-17-16-8(18-9)11(12,13)14/h4-7H2,1-3H3,(H,15,17)
InChIKeyCAEOSRVADLBTMA-UHFFFAOYSA-N
XLogP4.33
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylheptan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2-methylheptan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 137389790) is N-(2-methylheptan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2-methylheptan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2-methylheptan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CCCCCC(C)(C)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of N-(2-methylheptan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is CAEOSRVADLBTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3S/c1-4-5-6-7-10(2,3)15-9-17-16-8(18-9)11(12,13)14/h4-7H2,1-3H3,(H,15,17).
What are the key properties of N-(2-methylheptan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-(2-methylheptan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 281.35 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylheptan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 137389790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).