2-hydroxy-2-methyl-3-(5,5,5-trifluoropentylamino)propanoic acid

C9H16F3NO3 — CID 104644905

IUPAC2-hydroxy-2-methyl-3-(5,5,5-trifluoropentylamino)propanoic acid
SMILESCC(O)(CNCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H16F3NO3/c1-8(16,7(14)15)6-13-5-3-2-4-9(10,11)12/h13,16H,2-6H2,1H3,(H,14,15)
InChIKeyBYWMIYCFBCURLZ-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.14
Rot. Bonds7

About 2-hydroxy-2-methyl-3-(5,5,5-trifluoropentylamino)propanoic acid

2-hydroxy-2-methyl-3-(5,5,5-trifluoropentylamino)propanoic acid (PubChem CID 104644905) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-(5,5,5-trifluoropentylamino)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-(5,5,5-trifluoropentylamino)propanoic acid
PubChem CID104644905
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Name2-hydroxy-2-methyl-3-(5,5,5-trifluoropentylamino)propanoic acid
SMILESCC(O)(CNCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H16F3NO3/c1-8(16,7(14)15)6-13-5-3-2-4-9(10,11)12/h13,16H,2-6H2,1H3,(H,14,15)
InChIKeyBYWMIYCFBCURLZ-UHFFFAOYSA-N
XLogP1.14
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-(5,5,5-trifluoropentylamino)propanoic acid?
The IUPAC name of 2-hydroxy-2-methyl-3-(5,5,5-trifluoropentylamino)propanoic acid (CID 104644905) is 2-hydroxy-2-methyl-3-(5,5,5-trifluoropentylamino)propanoic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-3-(5,5,5-trifluoropentylamino)propanoic acid?
The canonical SMILES for 2-hydroxy-2-methyl-3-(5,5,5-trifluoropentylamino)propanoic acid is CC(O)(CNCCCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-hydroxy-2-methyl-3-(5,5,5-trifluoropentylamino)propanoic acid?
The InChIKey is BYWMIYCFBCURLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3/c1-8(16,7(14)15)6-13-5-3-2-4-9(10,11)12/h13,16H,2-6H2,1H3,(H,14,15).
What are the key properties of 2-hydroxy-2-methyl-3-(5,5,5-trifluoropentylamino)propanoic acid?
2-hydroxy-2-methyl-3-(5,5,5-trifluoropentylamino)propanoic acid has a molecular weight of 243.22 g/mol, XLogP of 1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-(5,5,5-trifluoropentylamino)propanoic acid is sourced from PubChem (CID 104644905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).