3-(3-chloro-1-bicyclo[1.1.1]pentanyl)azetidine;2,2,2-trifluoroacetic acid

C10H13ClF3NO2 — CID 165454916

IUPAC3-(3-chloro-1-bicyclo[1.1.1]pentanyl)azetidine;2,2,2-trifluoroacetic acid
SMILESClC12CC(C3CNC3)(C1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C8H12ClN.C2HF3O2/c9-8-3-7(4-8,5-8)6-1-10-2-6;3-2(4,5)1(6)7/h6,10H,1-5H2;(H,6,7)
InChIKeyGCJMOCXVHCZQRA-UHFFFAOYSA-N
MW271.67 g/mol
LogP2.00
Rot. Bonds1

About 3-(3-chloro-1-bicyclo[1.1.1]pentanyl)azetidine;2,2,2-trifluoroacetic acid

3-(3-chloro-1-bicyclo[1.1.1]pentanyl)azetidine;2,2,2-trifluoroacetic acid (PubChem CID 165454916) has the molecular formula C10H13ClF3NO2 and a molecular weight of 271.67 g/mol. Its IUPAC name is 3-(3-chloro-1-bicyclo[1.1.1]pentanyl)azetidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(3-chloro-1-bicyclo[1.1.1]pentanyl)azetidine;2,2,2-trifluoroacetic acid
PubChem CID165454916
Molecular FormulaC10H13ClF3NO2
Molecular Weight271.67 g/mol
Exact Mass271.06
IUPAC Name3-(3-chloro-1-bicyclo[1.1.1]pentanyl)azetidine;2,2,2-trifluoroacetic acid
SMILESClC12CC(C3CNC3)(C1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C8H12ClN.C2HF3O2/c9-8-3-7(4-8,5-8)6-1-10-2-6;3-2(4,5)1(6)7/h6,10H,1-5H2;(H,6,7)
InChIKeyGCJMOCXVHCZQRA-UHFFFAOYSA-N
XLogP2.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.67
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

pyrrolidine-3,4-diol;2,2,2-trifluoroacetic acid
CID 175175789
piperazine;bis(2,2,2-trifluoroacetic acid)
CID 88726631
3,6-diazabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid
CID 175917461
3-(difluoromethyl)azetidine;2,2,2-trifluoroacetic acid
CID 155943912
6-oxa-3-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid
CID 155294366
pyrrolidine;2,2,2-trifluoroacetic acid
CID 56840277
6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 82400684
2-(azetidin-3-yl)ethanesulfonyl fluoride;2,2,2-trifluoroacetic acid
CID 154578208
5-azaspiro[2.3]hexane-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155822908
3-(difluoromethylsulfanyl)azetidine;2,2,2-trifluoroacetic acid
CID 146155586
azepane;2,2,2-trifluoroacetic acid;hydrate
CID 157278760
3-(4-bromophenyl)azetidine;2,2,2-trifluoroacetic acid
CID 162316669

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1-bicyclo[1.1.1]pentanyl)azetidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(3-chloro-1-bicyclo[1.1.1]pentanyl)azetidine;2,2,2-trifluoroacetic acid (CID 165454916) is 3-(3-chloro-1-bicyclo[1.1.1]pentanyl)azetidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(3-chloro-1-bicyclo[1.1.1]pentanyl)azetidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(3-chloro-1-bicyclo[1.1.1]pentanyl)azetidine;2,2,2-trifluoroacetic acid is ClC12CC(C3CNC3)(C1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(3-chloro-1-bicyclo[1.1.1]pentanyl)azetidine;2,2,2-trifluoroacetic acid?
The InChIKey is GCJMOCXVHCZQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN.C2HF3O2/c9-8-3-7(4-8,5-8)6-1-10-2-6;3-2(4,5)1(6)7/h6,10H,1-5H2;(H,6,7).
What are the key properties of 3-(3-chloro-1-bicyclo[1.1.1]pentanyl)azetidine;2,2,2-trifluoroacetic acid?
3-(3-chloro-1-bicyclo[1.1.1]pentanyl)azetidine;2,2,2-trifluoroacetic acid has a molecular weight of 271.67 g/mol, XLogP of 2.00, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1-bicyclo[1.1.1]pentanyl)azetidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 165454916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).