2-(difluoromethyl)azetidine;2,2,2-trifluoroacetic acid

C6H8F5NO2 — CID 119057066

IUPAC2-(difluoromethyl)azetidine;2,2,2-trifluoroacetic acid
SMILESFC(F)C1CCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C4H7F2N.C2HF3O2/c5-4(6)3-1-2-7-3;3-2(4,5)1(6)7/h3-4,7H,1-2H2;(H,6,7)
InChIKeyQPKQRDUATZOQTB-UHFFFAOYSA-N
MW221.12 g/mol
LogP1.25
Rot. Bonds1

About 2-(difluoromethyl)azetidine;2,2,2-trifluoroacetic acid

2-(difluoromethyl)azetidine;2,2,2-trifluoroacetic acid (PubChem CID 119057066) has the molecular formula C6H8F5NO2 and a molecular weight of 221.12 g/mol. Its IUPAC name is 2-(difluoromethyl)azetidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(difluoromethyl)azetidine;2,2,2-trifluoroacetic acid
PubChem CID119057066
Molecular FormulaC6H8F5NO2
Molecular Weight221.12 g/mol
Exact Mass221.05
IUPAC Name2-(difluoromethyl)azetidine;2,2,2-trifluoroacetic acid
SMILESFC(F)C1CCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C4H7F2N.C2HF3O2/c5-4(6)3-1-2-7-3;3-2(4,5)1(6)7/h3-4,7H,1-2H2;(H,6,7)
InChIKeyQPKQRDUATZOQTB-UHFFFAOYSA-N
XLogP1.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.12
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)azetidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(difluoromethyl)azetidine;2,2,2-trifluoroacetic acid (CID 119057066) is 2-(difluoromethyl)azetidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(difluoromethyl)azetidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(difluoromethyl)azetidine;2,2,2-trifluoroacetic acid is FC(F)C1CCN1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(difluoromethyl)azetidine;2,2,2-trifluoroacetic acid?
The InChIKey is QPKQRDUATZOQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F2N.C2HF3O2/c5-4(6)3-1-2-7-3;3-2(4,5)1(6)7/h3-4,7H,1-2H2;(H,6,7).
What are the key properties of 2-(difluoromethyl)azetidine;2,2,2-trifluoroacetic acid?
2-(difluoromethyl)azetidine;2,2,2-trifluoroacetic acid has a molecular weight of 221.12 g/mol, XLogP of 1.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)azetidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 119057066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).