3,3-difluoro-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid

C8H10F5NO2 — CID 172915955

IUPAC3,3-difluoro-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid
SMILESFC1(F)CC2CC(C1)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C6H9F2N.C2HF3O2/c7-6(8)2-4-1-5(3-6)9-4;3-2(4,5)1(6)7/h4-5,9H,1-3H2;(H,6,7)
InChIKeyGUOSEVYXNLRPCF-UHFFFAOYSA-N
MW247.16 g/mol
LogP1.78
Rot. Bonds

About 3,3-difluoro-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid

3,3-difluoro-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid (PubChem CID 172915955) has the molecular formula C8H10F5NO2 and a molecular weight of 247.16 g/mol. Its IUPAC name is 3,3-difluoro-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,3-difluoro-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid
PubChem CID172915955
Molecular FormulaC8H10F5NO2
Molecular Weight247.16 g/mol
Exact Mass247.06
IUPAC Name3,3-difluoro-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid
SMILESFC1(F)CC2CC(C1)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C6H9F2N.C2HF3O2/c7-6(8)2-4-1-5(3-6)9-4;3-2(4,5)1(6)7/h4-5,9H,1-3H2;(H,6,7)
InChIKeyGUOSEVYXNLRPCF-UHFFFAOYSA-N
XLogP1.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,3-difluoro-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid (CID 172915955) is 3,3-difluoro-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,3-difluoro-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,3-difluoro-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid is FC1(F)CC2CC(C1)N2.O=C(O)C(F)(F)F.
What is the InChIKey of 3,3-difluoro-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid?
The InChIKey is GUOSEVYXNLRPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N.C2HF3O2/c7-6(8)2-4-1-5(3-6)9-4;3-2(4,5)1(6)7/h4-5,9H,1-3H2;(H,6,7).
What are the key properties of 3,3-difluoro-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid?
3,3-difluoro-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid has a molecular weight of 247.16 g/mol, XLogP of 1.78, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172915955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).