6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid

C14H17F5N4O2 — CID 170907271

IUPAC6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid
SMILESFC1(F)CC(c2nc(C3CC4(CNC4)C3)n[nH]2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16F2N4.C2HF3O2/c13-12(14)3-8(4-12)10-16-9(17-18-10)7-1-11(2-7)5-15-6-11;3-2(4,5)1(6)7/h7-8,15H,1-6H2,(H,16,17,18);(H,6,7)
InChIKeyHOGDSPDOAZDUGE-UHFFFAOYSA-N
MW368.31 g/mol
LogP2.42
Rot. Bonds2

About 6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid

6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid (PubChem CID 170907271) has the molecular formula C14H17F5N4O2 and a molecular weight of 368.31 g/mol. Its IUPAC name is 6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid
PubChem CID170907271
Molecular FormulaC14H17F5N4O2
Molecular Weight368.31 g/mol
Exact Mass368.13
IUPAC Name6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid
SMILESFC1(F)CC(c2nc(C3CC4(CNC4)C3)n[nH]2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16F2N4.C2HF3O2/c13-12(14)3-8(4-12)10-16-9(17-18-10)7-1-11(2-7)5-15-6-11;3-2(4,5)1(6)7/h7-8,15H,1-6H2,(H,16,17,18);(H,6,7)
InChIKeyHOGDSPDOAZDUGE-UHFFFAOYSA-N
XLogP2.42
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid (CID 170907271) is 6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid is FC1(F)CC(c2nc(C3CC4(CNC4)C3)n[nH]2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid?
The InChIKey is HOGDSPDOAZDUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N4.C2HF3O2/c13-12(14)3-8(4-12)10-16-9(17-18-10)7-1-11(2-7)5-15-6-11;3-2(4,5)1(6)7/h7-8,15H,1-6H2,(H,16,17,18);(H,6,7).
What are the key properties of 6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid?
6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid has a molecular weight of 368.31 g/mol, XLogP of 2.42, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170907271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).