2-[[1-(trifluoromethyl)pyrrolidin-2-yl]methoxy]acetic acid

C8H12F3NO3 — CID 71649749

IUPAC2-[[1-(trifluoromethyl)pyrrolidin-2-yl]methoxy]acetic acid
SMILESO=C(O)COCC1CCCN1C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c9-8(10,11)12-3-1-2-6(12)4-15-5-7(13)14/h6H,1-5H2,(H,13,14)
InChIKeyNSCREODWCPBXCI-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.07
Rot. Bonds4

About 2-[[1-(trifluoromethyl)pyrrolidin-2-yl]methoxy]acetic acid

2-[[1-(trifluoromethyl)pyrrolidin-2-yl]methoxy]acetic acid (PubChem CID 71649749) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 2-[[1-(trifluoromethyl)pyrrolidin-2-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[1-(trifluoromethyl)pyrrolidin-2-yl]methoxy]acetic acid
PubChem CID71649749
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name2-[[1-(trifluoromethyl)pyrrolidin-2-yl]methoxy]acetic acid
SMILESO=C(O)COCC1CCCN1C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c9-8(10,11)12-3-1-2-6(12)4-15-5-7(13)14/h6H,1-5H2,(H,13,14)
InChIKeyNSCREODWCPBXCI-UHFFFAOYSA-N
XLogP1.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(trifluoromethyl)pyrrolidin-2-yl]methoxy]acetic acid?
The IUPAC name of 2-[[1-(trifluoromethyl)pyrrolidin-2-yl]methoxy]acetic acid (CID 71649749) is 2-[[1-(trifluoromethyl)pyrrolidin-2-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[1-(trifluoromethyl)pyrrolidin-2-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[1-(trifluoromethyl)pyrrolidin-2-yl]methoxy]acetic acid is O=C(O)COCC1CCCN1C(F)(F)F.
What is the InChIKey of 2-[[1-(trifluoromethyl)pyrrolidin-2-yl]methoxy]acetic acid?
The InChIKey is NSCREODWCPBXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c9-8(10,11)12-3-1-2-6(12)4-15-5-7(13)14/h6H,1-5H2,(H,13,14).
What are the key properties of 2-[[1-(trifluoromethyl)pyrrolidin-2-yl]methoxy]acetic acid?
2-[[1-(trifluoromethyl)pyrrolidin-2-yl]methoxy]acetic acid has a molecular weight of 227.18 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(trifluoromethyl)pyrrolidin-2-yl]methoxy]acetic acid is sourced from PubChem (CID 71649749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).