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

C8H11ClF3N3S — CID 114450371

IUPACN-(3-chloro-2-methylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(Cl)C(C)(C)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H11ClF3N3S/c1-4(9)7(2,3)13-6-15-14-5(16-6)8(10,11)12/h4H,1-3H3,(H,13,15)
InChIKeyMAAPXJSJZCWQPY-UHFFFAOYSA-N
MW273.71 g/mol
LogP3.37
Rot. Bonds3

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

N-(3-chloro-2-methylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114450371) has the molecular formula C8H11ClF3N3S and a molecular weight of 273.71 g/mol. Its IUPAC name is N-(3-chloro-2-methylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(3-chloro-2-methylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114450371
Molecular FormulaC8H11ClF3N3S
Molecular Weight273.71 g/mol
Exact Mass273.03
IUPAC NameN-(3-chloro-2-methylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(Cl)C(C)(C)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H11ClF3N3S/c1-4(9)7(2,3)13-6-15-14-5(16-6)8(10,11)12/h4H,1-3H3,(H,13,15)
InChIKeyMAAPXJSJZCWQPY-UHFFFAOYSA-N
XLogP3.37
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.71
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-1,1-dimethylethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)amine
CID 840571
1,3,4-Thiadiazol-2-amine, 5-trifluoromethyl-N-(1,1-dimethylethyl)-
CID 545453
N-(1-chloro-3-methylpentan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106167755
N-(3-methylpentan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106329757
N-(1-chloro-4-methylpentan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106354225
N-[1-chloro-2-(chloromethyl)butan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 107867380
N-[1-(chloromethyl)cyclohexyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 113587079
N-(2-methylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114449767
N-(2-methylpentan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114449768
N-(1-chlorobutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114450279
N-[1-(chloromethyl)cyclopentyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114450289
N-(1-chloro-4-methylpentan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114450290

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(3-chloro-2-methylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114450371) is N-(3-chloro-2-methylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(3-chloro-2-methylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(3-chloro-2-methylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CC(Cl)C(C)(C)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of N-(3-chloro-2-methylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is MAAPXJSJZCWQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3N3S/c1-4(9)7(2,3)13-6-15-14-5(16-6)8(10,11)12/h4H,1-3H3,(H,13,15).
What are the key properties of N-(3-chloro-2-methylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-(3-chloro-2-methylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 273.71 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114450371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).