2,4-diamino-5,5,5-trifluoropentanoic acid

C5H9F3N2O2 — CID 54594758

IUPAC2,4-diamino-5,5,5-trifluoropentanoic acid
SMILESNC(CC(N)C(F)(F)F)C(=O)O
InChIInChI=1S/C5H9F3N2O2/c6-5(7,8)3(10)1-2(9)4(11)12/h2-3H,1,9-10H2,(H,11,12)
InChIKeyGJBVYFRBJYKMTO-UHFFFAOYSA-N
MW186.13 g/mol
LogP-0.32
Rot. Bonds3

About 2,4-diamino-5,5,5-trifluoropentanoic acid

2,4-diamino-5,5,5-trifluoropentanoic acid (PubChem CID 54594758) has the molecular formula C5H9F3N2O2 and a molecular weight of 186.13 g/mol. Its IUPAC name is 2,4-diamino-5,5,5-trifluoropentanoic acid.

Molecular Properties

Compound Name2,4-diamino-5,5,5-trifluoropentanoic acid
PubChem CID54594758
Molecular FormulaC5H9F3N2O2
Molecular Weight186.13 g/mol
Exact Mass186.06
IUPAC Name2,4-diamino-5,5,5-trifluoropentanoic acid
SMILESNC(CC(N)C(F)(F)F)C(=O)O
InChIInChI=1S/C5H9F3N2O2/c6-5(7,8)3(10)1-2(9)4(11)12/h2-3H,1,9-10H2,(H,11,12)
InChIKeyGJBVYFRBJYKMTO-UHFFFAOYSA-N
XLogP-0.32
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.13
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5,5,5-trifluoropentanoic acid?
The IUPAC name of 2,4-diamino-5,5,5-trifluoropentanoic acid (CID 54594758) is 2,4-diamino-5,5,5-trifluoropentanoic acid.
What is the SMILES notation for 2,4-diamino-5,5,5-trifluoropentanoic acid?
The canonical SMILES for 2,4-diamino-5,5,5-trifluoropentanoic acid is NC(CC(N)C(F)(F)F)C(=O)O.
What is the InChIKey of 2,4-diamino-5,5,5-trifluoropentanoic acid?
The InChIKey is GJBVYFRBJYKMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3N2O2/c6-5(7,8)3(10)1-2(9)4(11)12/h2-3H,1,9-10H2,(H,11,12).
What are the key properties of 2,4-diamino-5,5,5-trifluoropentanoic acid?
2,4-diamino-5,5,5-trifluoropentanoic acid has a molecular weight of 186.13 g/mol, XLogP of -0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5,5,5-trifluoropentanoic acid is sourced from PubChem (CID 54594758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).