3-azabicyclo[3.1.0]hexane;2,2,2-trifluoroacetic acid

C7H10F3NO2 — CID 68801954

IUPAC3-azabicyclo[3.1.0]hexane;2,2,2-trifluoroacetic acid
SMILESC1NCC2CC12.O=C(O)C(F)(F)F
InChIInChI=1S/C5H9N.C2HF3O2/c1-4-2-6-3-5(1)4;3-2(4,5)1(6)7/h4-6H,1-3H2;(H,6,7)
InChIKeyDDZKOXFXSKFCQQ-UHFFFAOYSA-N
MW197.16 g/mol
LogP0.86
Rot. Bonds

About 3-azabicyclo[3.1.0]hexane;2,2,2-trifluoroacetic acid

3-azabicyclo[3.1.0]hexane;2,2,2-trifluoroacetic acid (PubChem CID 68801954) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is 3-azabicyclo[3.1.0]hexane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-azabicyclo[3.1.0]hexane;2,2,2-trifluoroacetic acid
PubChem CID68801954
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Name3-azabicyclo[3.1.0]hexane;2,2,2-trifluoroacetic acid
SMILESC1NCC2CC12.O=C(O)C(F)(F)F
InChIInChI=1S/C5H9N.C2HF3O2/c1-4-2-6-3-5(1)4;3-2(4,5)1(6)7/h4-6H,1-3H2;(H,6,7)
InChIKeyDDZKOXFXSKFCQQ-UHFFFAOYSA-N
XLogP0.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-Azaspiro[2.5]octane trifluoroacetate
CID 66661397
5-Azaspiro[2.4]heptane trifluoroacetate
CID 67880317
Piperidin-4-ylmethanamine;2,2,2-trifluoroacetic acid
CID 68619391
4-(Difluoromethyl)piperidine;2,2,2-trifluoroacetic acid
CID 68758252
1-(2-Pyrrolidin-3-ylethyl)piperidine;2,2,2-trifluoroacetic acid
CID 69116255
4-Methylpiperidine;2,2,2-trifluoroacetic acid
CID 172829047
(1R,5S)-3-azabicyclo[3.1.0]hexan-6-ol;2,2,2-trifluoroacetic acid
CID 176166632
(1R,5S)-1-methyl-2-azabicyclo[3.1.0]hexane;2,2,2-trifluoroacetic acid
CID 53259501
6,6-Difluoro-3-azabicyclo[3.1.0]hexane; oxalic acid
CID 156592385
3-Azabicyclo[3.1.0]hexan-6-ol;2,2,2-trifluoroacetic acid
CID 170907679

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.1.0]hexane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-azabicyclo[3.1.0]hexane;2,2,2-trifluoroacetic acid (CID 68801954) is 3-azabicyclo[3.1.0]hexane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-azabicyclo[3.1.0]hexane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-azabicyclo[3.1.0]hexane;2,2,2-trifluoroacetic acid is C1NCC2CC12.O=C(O)C(F)(F)F.
What is the InChIKey of 3-azabicyclo[3.1.0]hexane;2,2,2-trifluoroacetic acid?
The InChIKey is DDZKOXFXSKFCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N.C2HF3O2/c1-4-2-6-3-5(1)4;3-2(4,5)1(6)7/h4-6H,1-3H2;(H,6,7).
What are the key properties of 3-azabicyclo[3.1.0]hexane;2,2,2-trifluoroacetic acid?
3-azabicyclo[3.1.0]hexane;2,2,2-trifluoroacetic acid has a molecular weight of 197.16 g/mol, XLogP of 0.86, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.1.0]hexane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68801954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).