3-amino-1-fluoropropane-1,1,3-tricarboxylic acid

C6H8FNO6 — CID 174563036

IUPAC3-amino-1-fluoropropane-1,1,3-tricarboxylic acid
SMILESNC(CC(F)(C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C6H8FNO6/c7-6(4(11)12,5(13)14)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)(H,11,12)(H,13,14)
InChIKeyBCGDFMBREDNTCI-UHFFFAOYSA-N
MW209.13 g/mol
LogP-1.33
Rot. Bonds5

About 3-amino-1-fluoropropane-1,1,3-tricarboxylic acid

3-amino-1-fluoropropane-1,1,3-tricarboxylic acid (PubChem CID 174563036) has the molecular formula C6H8FNO6 and a molecular weight of 209.13 g/mol. Its IUPAC name is 3-amino-1-fluoropropane-1,1,3-tricarboxylic acid.

Molecular Properties

Compound Name3-amino-1-fluoropropane-1,1,3-tricarboxylic acid
PubChem CID174563036
Molecular FormulaC6H8FNO6
Molecular Weight209.13 g/mol
Exact Mass209.03
IUPAC Name3-amino-1-fluoropropane-1,1,3-tricarboxylic acid
SMILESNC(CC(F)(C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C6H8FNO6/c7-6(4(11)12,5(13)14)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)(H,11,12)(H,13,14)
InChIKeyBCGDFMBREDNTCI-UHFFFAOYSA-N
XLogP-1.33
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 5-1.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-fluoropropane-1,1,3-tricarboxylic acid?
The IUPAC name of 3-amino-1-fluoropropane-1,1,3-tricarboxylic acid (CID 174563036) is 3-amino-1-fluoropropane-1,1,3-tricarboxylic acid.
What is the SMILES notation for 3-amino-1-fluoropropane-1,1,3-tricarboxylic acid?
The canonical SMILES for 3-amino-1-fluoropropane-1,1,3-tricarboxylic acid is NC(CC(F)(C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 3-amino-1-fluoropropane-1,1,3-tricarboxylic acid?
The InChIKey is BCGDFMBREDNTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FNO6/c7-6(4(11)12,5(13)14)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)(H,11,12)(H,13,14).
What are the key properties of 3-amino-1-fluoropropane-1,1,3-tricarboxylic acid?
3-amino-1-fluoropropane-1,1,3-tricarboxylic acid has a molecular weight of 209.13 g/mol, XLogP of -1.33, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-fluoropropane-1,1,3-tricarboxylic acid is sourced from PubChem (CID 174563036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).