2-tert-butyl-5-[3-(difluoromethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole

C11H17F2N3S — CID 166602980

IUPAC2-tert-butyl-5-[3-(difluoromethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(N2CCC(C(F)F)C2)s1
InChIInChI=1S/C11H17F2N3S/c1-11(2,3)9-14-15-10(17-9)16-5-4-7(6-16)8(12)13/h7-8H,4-6H2,1-3H3
InChIKeyBFTFBWGVATVRCL-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.93
Rot. Bonds2

About 2-tert-butyl-5-[3-(difluoromethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole

2-tert-butyl-5-[3-(difluoromethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole (PubChem CID 166602980) has the molecular formula C11H17F2N3S and a molecular weight of 261.34 g/mol. Its IUPAC name is 2-tert-butyl-5-[3-(difluoromethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-[3-(difluoromethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole
PubChem CID166602980
Molecular FormulaC11H17F2N3S
Molecular Weight261.34 g/mol
Exact Mass261.11
IUPAC Name2-tert-butyl-5-[3-(difluoromethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(N2CCC(C(F)F)C2)s1
InChIInChI=1S/C11H17F2N3S/c1-11(2,3)9-14-15-10(17-9)16-5-4-7(6-16)8(12)13/h7-8H,4-6H2,1-3H3
InChIKeyBFTFBWGVATVRCL-UHFFFAOYSA-N
XLogP2.93
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[3-(difluoromethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-tert-butyl-5-[3-(difluoromethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole (CID 166602980) is 2-tert-butyl-5-[3-(difluoromethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-tert-butyl-5-[3-(difluoromethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-tert-butyl-5-[3-(difluoromethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole is CC(C)(C)c1nnc(N2CCC(C(F)F)C2)s1.
What is the InChIKey of 2-tert-butyl-5-[3-(difluoromethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole?
The InChIKey is BFTFBWGVATVRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3S/c1-11(2,3)9-14-15-10(17-9)16-5-4-7(6-16)8(12)13/h7-8H,4-6H2,1-3H3.
What are the key properties of 2-tert-butyl-5-[3-(difluoromethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole?
2-tert-butyl-5-[3-(difluoromethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole has a molecular weight of 261.34 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[3-(difluoromethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 166602980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).