4-amino-2,2-difluoropentanedioic acid

C5H7F2NO4 — CID 2736975

IUPAC4-amino-2,2-difluoropentanedioic acid
SMILESNC(CC(F)(F)C(=O)O)C(=O)O
InChIInChI=1S/C5H7F2NO4/c6-5(7,4(11)12)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)(H,11,12)
InChIKeyLLRDKDQMMRICLM-UHFFFAOYSA-N
MW183.11 g/mol
LogP-0.49
Rot. Bonds4

About 4-amino-2,2-difluoropentanedioic acid

4-amino-2,2-difluoropentanedioic acid (PubChem CID 2736975) has the molecular formula C5H7F2NO4 and a molecular weight of 183.11 g/mol. Its IUPAC name is 4-amino-2,2-difluoropentanedioic acid.

Molecular Properties

Compound Name4-amino-2,2-difluoropentanedioic acid
PubChem CID2736975
Molecular FormulaC5H7F2NO4
Molecular Weight183.11 g/mol
Exact Mass183.03
IUPAC Name4-amino-2,2-difluoropentanedioic acid
SMILESNC(CC(F)(F)C(=O)O)C(=O)O
InChIInChI=1S/C5H7F2NO4/c6-5(7,4(11)12)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)(H,11,12)
InChIKeyLLRDKDQMMRICLM-UHFFFAOYSA-N
XLogP-0.49
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.11
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2,2-difluoropentanedioic acid?
The IUPAC name of 4-amino-2,2-difluoropentanedioic acid (CID 2736975) is 4-amino-2,2-difluoropentanedioic acid.
What is the SMILES notation for 4-amino-2,2-difluoropentanedioic acid?
The canonical SMILES for 4-amino-2,2-difluoropentanedioic acid is NC(CC(F)(F)C(=O)O)C(=O)O.
What is the InChIKey of 4-amino-2,2-difluoropentanedioic acid?
The InChIKey is LLRDKDQMMRICLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2NO4/c6-5(7,4(11)12)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)(H,11,12).
What are the key properties of 4-amino-2,2-difluoropentanedioic acid?
4-amino-2,2-difluoropentanedioic acid has a molecular weight of 183.11 g/mol, XLogP of -0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,2-difluoropentanedioic acid is sourced from PubChem (CID 2736975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).