N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C11H17F3N4S — CID 114448424

IUPACN-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)N1CCC(CNc2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C11H17F3N4S/c1-7(2)18-4-3-8(6-18)5-15-10-17-16-9(19-10)11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,17)
InChIKeyFMHANQGLFOFLGJ-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.70
Rot. Bonds4

About N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114448424) has the molecular formula C11H17F3N4S and a molecular weight of 294.35 g/mol. Its IUPAC name is N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114448424
Molecular FormulaC11H17F3N4S
Molecular Weight294.35 g/mol
Exact Mass294.11
IUPAC NameN-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)N1CCC(CNc2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C11H17F3N4S/c1-7(2)18-4-3-8(6-18)5-15-10-17-16-9(19-10)11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,17)
InChIKeyFMHANQGLFOFLGJ-UHFFFAOYSA-N
XLogP2.70
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114448424) is N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CC(C)N1CCC(CNc2nnc(C(F)(F)F)s2)C1.
What is the InChIKey of N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is FMHANQGLFOFLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4S/c1-7(2)18-4-3-8(6-18)5-15-10-17-16-9(19-10)11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,17).
What are the key properties of N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 294.35 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114448424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).