N-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C11H18F3N3S — CID 102914147

IUPACN-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)C(CNc1nnc(C(F)(F)F)s1)C(C)C
InChIInChI=1S/C11H18F3N3S/c1-6(2)8(7(3)4)5-15-10-17-16-9(18-10)11(12,13)14/h6-8H,5H2,1-4H3,(H,15,17)
InChIKeyOBCAAXNJPDFLOE-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.90
Rot. Bonds5

About N-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 102914147) has the molecular formula C11H18F3N3S and a molecular weight of 281.35 g/mol. Its IUPAC name is N-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID102914147
Molecular FormulaC11H18F3N3S
Molecular Weight281.35 g/mol
Exact Mass281.12
IUPAC NameN-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)C(CNc1nnc(C(F)(F)F)s1)C(C)C
InChIInChI=1S/C11H18F3N3S/c1-6(2)8(7(3)4)5-15-10-17-16-9(18-10)11(12,13)14/h6-8H,5H2,1-4H3,(H,15,17)
InChIKeyOBCAAXNJPDFLOE-UHFFFAOYSA-N
XLogP3.90
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 102914147) is N-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CC(C)C(CNc1nnc(C(F)(F)F)s1)C(C)C.
What is the InChIKey of N-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is OBCAAXNJPDFLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3S/c1-6(2)8(7(3)4)5-15-10-17-16-9(18-10)11(12,13)14/h6-8H,5H2,1-4H3,(H,15,17).
What are the key properties of N-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 281.35 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-2-propan-2-ylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 102914147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).