2-[carbonofluoridoyl(methyl)amino]-3-fluoropropanoic acid

C5H7F2NO3 — CID 143251617

IUPAC2-[carbonofluoridoyl(methyl)amino]-3-fluoropropanoic acid
SMILESCN(C(=O)F)C(CF)C(=O)O
InChIInChI=1S/C5H7F2NO3/c1-8(5(7)11)3(2-6)4(9)10/h3H,2H2,1H3,(H,9,10)
InChIKeyIHGLNBXCMWPEBV-UHFFFAOYSA-N
MW167.11 g/mol
LogP0.43
Rot. Bonds3

About 2-[carbonofluoridoyl(methyl)amino]-3-fluoropropanoic acid

2-[carbonofluoridoyl(methyl)amino]-3-fluoropropanoic acid (PubChem CID 143251617) has the molecular formula C5H7F2NO3 and a molecular weight of 167.11 g/mol. Its IUPAC name is 2-[carbonofluoridoyl(methyl)amino]-3-fluoropropanoic acid.

Molecular Properties

Compound Name2-[carbonofluoridoyl(methyl)amino]-3-fluoropropanoic acid
PubChem CID143251617
Molecular FormulaC5H7F2NO3
Molecular Weight167.11 g/mol
Exact Mass167.04
IUPAC Name2-[carbonofluoridoyl(methyl)amino]-3-fluoropropanoic acid
SMILESCN(C(=O)F)C(CF)C(=O)O
InChIInChI=1S/C5H7F2NO3/c1-8(5(7)11)3(2-6)4(9)10/h3H,2H2,1H3,(H,9,10)
InChIKeyIHGLNBXCMWPEBV-UHFFFAOYSA-N
XLogP0.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.11
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[carbonofluoridoyl(methyl)amino]-3-fluoropropanoic acid?
The IUPAC name of 2-[carbonofluoridoyl(methyl)amino]-3-fluoropropanoic acid (CID 143251617) is 2-[carbonofluoridoyl(methyl)amino]-3-fluoropropanoic acid.
What is the SMILES notation for 2-[carbonofluoridoyl(methyl)amino]-3-fluoropropanoic acid?
The canonical SMILES for 2-[carbonofluoridoyl(methyl)amino]-3-fluoropropanoic acid is CN(C(=O)F)C(CF)C(=O)O.
What is the InChIKey of 2-[carbonofluoridoyl(methyl)amino]-3-fluoropropanoic acid?
The InChIKey is IHGLNBXCMWPEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2NO3/c1-8(5(7)11)3(2-6)4(9)10/h3H,2H2,1H3,(H,9,10).
What are the key properties of 2-[carbonofluoridoyl(methyl)amino]-3-fluoropropanoic acid?
2-[carbonofluoridoyl(methyl)amino]-3-fluoropropanoic acid has a molecular weight of 167.11 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carbonofluoridoyl(methyl)amino]-3-fluoropropanoic acid is sourced from PubChem (CID 143251617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).