(3S)-3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]bicyclo[2.1.1]hexan-1-amine

C13H16F3N3O2 — CID 174265121

IUPAC(3S)-3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]bicyclo[2.1.1]hexan-1-amine
SMILESNC12CC(C1)[C@@H](c1nnc(C3CC(OC(F)(F)F)C3)o1)C2
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)21-8-1-6(2-8)10-18-19-11(20-10)9-5-12(17)3-7(9)4-12/h6-9H,1-5,17H2/t6?,7?,8?,9-,12?/m0/s1
InChIKeyFENLNZLOTOZLEO-FNYCLJPYSA-N
MW303.28 g/mol
LogP2.45
Rot. Bonds3

About (3S)-3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]bicyclo[2.1.1]hexan-1-amine

(3S)-3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]bicyclo[2.1.1]hexan-1-amine (PubChem CID 174265121) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is (3S)-3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]bicyclo[2.1.1]hexan-1-amine.

Molecular Properties

Compound Name(3S)-3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]bicyclo[2.1.1]hexan-1-amine
PubChem CID174265121
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name(3S)-3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]bicyclo[2.1.1]hexan-1-amine
SMILESNC12CC(C1)[C@@H](c1nnc(C3CC(OC(F)(F)F)C3)o1)C2
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)21-8-1-6(2-8)10-18-19-11(20-10)9-5-12(17)3-7(9)4-12/h6-9H,1-5,17H2/t6?,7?,8?,9-,12?/m0/s1
InChIKeyFENLNZLOTOZLEO-FNYCLJPYSA-N
XLogP2.45
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]bicyclo[2.1.1]hexan-1-amine?
The IUPAC name of (3S)-3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]bicyclo[2.1.1]hexan-1-amine (CID 174265121) is (3S)-3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]bicyclo[2.1.1]hexan-1-amine.
What is the SMILES notation for (3S)-3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]bicyclo[2.1.1]hexan-1-amine?
The canonical SMILES for (3S)-3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]bicyclo[2.1.1]hexan-1-amine is NC12CC(C1)[C@@H](c1nnc(C3CC(OC(F)(F)F)C3)o1)C2.
What is the InChIKey of (3S)-3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]bicyclo[2.1.1]hexan-1-amine?
The InChIKey is FENLNZLOTOZLEO-FNYCLJPYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c14-13(15,16)21-8-1-6(2-8)10-18-19-11(20-10)9-5-12(17)3-7(9)4-12/h6-9H,1-5,17H2/t6?,7?,8?,9-,12?/m0/s1.
What are the key properties of (3S)-3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]bicyclo[2.1.1]hexan-1-amine?
(3S)-3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]bicyclo[2.1.1]hexan-1-amine has a molecular weight of 303.28 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]bicyclo[2.1.1]hexan-1-amine is sourced from PubChem (CID 174265121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).