trifluoromethyl azetidine-2-carboxylate

C5H6F3NO2 — CID 122442152

IUPACtrifluoromethyl azetidine-2-carboxylate
SMILESO=C(OC(F)(F)F)C1CCN1
InChIInChI=1S/C5H6F3NO2/c6-5(7,8)11-4(10)3-1-2-9-3/h3,9H,1-2H2
InChIKeyURYRBCTYSUDHMB-UHFFFAOYSA-N
MW169.10 g/mol
LogP0.41
Rot. Bonds1

About trifluoromethyl azetidine-2-carboxylate

trifluoromethyl azetidine-2-carboxylate (PubChem CID 122442152) has the molecular formula C5H6F3NO2 and a molecular weight of 169.10 g/mol. Its IUPAC name is trifluoromethyl azetidine-2-carboxylate.

Molecular Properties

Compound Nametrifluoromethyl azetidine-2-carboxylate
PubChem CID122442152
Molecular FormulaC5H6F3NO2
Molecular Weight169.10 g/mol
Exact Mass169.04
IUPAC Nametrifluoromethyl azetidine-2-carboxylate
SMILESO=C(OC(F)(F)F)C1CCN1
InChIInChI=1S/C5H6F3NO2/c6-5(7,8)11-4(10)3-1-2-9-3/h3,9H,1-2H2
InChIKeyURYRBCTYSUDHMB-UHFFFAOYSA-N
XLogP0.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.10
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Azetidine-2-carboxylate
CID 5248351
(s)-Azetidine-2-carboxylate
CID 11862171
Methyl (2S)-azetidine-2-carboxylate--hydrogen chloride (1/1)
CID 13246224
Methyl azetidine-2-carboxylate hydrochloride
CID 22476057
(R)-Methyl azetidine-2-carboxylate hydrochloride
CID 68683921
methyl (2S)-azetidine-2-carboxylate; trifluoroacetic acid
CID 155822948
Methyl azetidine-2-carboxylate
CID 13246222
3-Fluoroazetidine-2-carboxylic acid
CID 21427937
methyl (2R)-azetidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 177800842
(S)-Methyl azetidine-2-carboxylate
CID 13246223
Methyl azetidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 69962194
(2R)-azetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 135241683

Frequently Asked Questions

What is the IUPAC name of trifluoromethyl azetidine-2-carboxylate?
The IUPAC name of trifluoromethyl azetidine-2-carboxylate (CID 122442152) is trifluoromethyl azetidine-2-carboxylate.
What is the SMILES notation for trifluoromethyl azetidine-2-carboxylate?
The canonical SMILES for trifluoromethyl azetidine-2-carboxylate is O=C(OC(F)(F)F)C1CCN1.
What is the InChIKey of trifluoromethyl azetidine-2-carboxylate?
The InChIKey is URYRBCTYSUDHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3NO2/c6-5(7,8)11-4(10)3-1-2-9-3/h3,9H,1-2H2.
What are the key properties of trifluoromethyl azetidine-2-carboxylate?
trifluoromethyl azetidine-2-carboxylate has a molecular weight of 169.10 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl azetidine-2-carboxylate is sourced from PubChem (CID 122442152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).