2-[[3-(trifluoromethyl)azetidin-1-yl]methyl]prop-2-enoic acid

C8H10F3NO2 — CID 172624045

IUPAC2-[[3-(trifluoromethyl)azetidin-1-yl]methyl]prop-2-enoic acid
SMILESC=C(CN1CC(C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C8H10F3NO2/c1-5(7(13)14)2-12-3-6(4-12)8(9,10)11/h6H,1-4H2,(H,13,14)
InChIKeyVIVMDFIHJHJVPD-UHFFFAOYSA-N
MW209.17 g/mol
LogP1.12
Rot. Bonds3

About 2-[[3-(trifluoromethyl)azetidin-1-yl]methyl]prop-2-enoic acid

2-[[3-(trifluoromethyl)azetidin-1-yl]methyl]prop-2-enoic acid (PubChem CID 172624045) has the molecular formula C8H10F3NO2 and a molecular weight of 209.17 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)azetidin-1-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)azetidin-1-yl]methyl]prop-2-enoic acid
PubChem CID172624045
Molecular FormulaC8H10F3NO2
Molecular Weight209.17 g/mol
Exact Mass209.07
IUPAC Name2-[[3-(trifluoromethyl)azetidin-1-yl]methyl]prop-2-enoic acid
SMILESC=C(CN1CC(C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C8H10F3NO2/c1-5(7(13)14)2-12-3-6(4-12)8(9,10)11/h6H,1-4H2,(H,13,14)
InChIKeyVIVMDFIHJHJVPD-UHFFFAOYSA-N
XLogP1.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)azetidin-1-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[3-(trifluoromethyl)azetidin-1-yl]methyl]prop-2-enoic acid (CID 172624045) is 2-[[3-(trifluoromethyl)azetidin-1-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[3-(trifluoromethyl)azetidin-1-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[3-(trifluoromethyl)azetidin-1-yl]methyl]prop-2-enoic acid is C=C(CN1CC(C(F)(F)F)C1)C(=O)O.
What is the InChIKey of 2-[[3-(trifluoromethyl)azetidin-1-yl]methyl]prop-2-enoic acid?
The InChIKey is VIVMDFIHJHJVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO2/c1-5(7(13)14)2-12-3-6(4-12)8(9,10)11/h6H,1-4H2,(H,13,14).
What are the key properties of 2-[[3-(trifluoromethyl)azetidin-1-yl]methyl]prop-2-enoic acid?
2-[[3-(trifluoromethyl)azetidin-1-yl]methyl]prop-2-enoic acid has a molecular weight of 209.17 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)azetidin-1-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 172624045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).