3,3,3-trifluoro-2-methyl-2-(octylamino)propanoic acid

C12H22F3NO2 — CID 79789173

IUPAC3,3,3-trifluoro-2-methyl-2-(octylamino)propanoic acid
SMILESCCCCCCCCNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H22F3NO2/c1-3-4-5-6-7-8-9-16-11(2,10(17)18)12(13,14)15/h16H,3-9H2,1-2H3,(H,17,18)
InChIKeyDZRFQKPPXRIRNI-UHFFFAOYSA-N
MW269.31 g/mol
LogP3.34
Rot. Bonds9

About 3,3,3-trifluoro-2-methyl-2-(octylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(octylamino)propanoic acid (PubChem CID 79789173) has the molecular formula C12H22F3NO2 and a molecular weight of 269.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(octylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(octylamino)propanoic acid
PubChem CID79789173
Molecular FormulaC12H22F3NO2
Molecular Weight269.31 g/mol
Exact Mass269.16
IUPAC Name3,3,3-trifluoro-2-methyl-2-(octylamino)propanoic acid
SMILESCCCCCCCCNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H22F3NO2/c1-3-4-5-6-7-8-9-16-11(2,10(17)18)12(13,14)15/h16H,3-9H2,1-2H3,(H,17,18)
InChIKeyDZRFQKPPXRIRNI-UHFFFAOYSA-N
XLogP3.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3,3,3-trifluoro-2-methyl-2-(octylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(octylamino)propanoic acid (CID 79789173) is 3,3,3-trifluoro-2-methyl-2-(octylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(octylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(octylamino)propanoic acid is CCCCCCCCNC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(octylamino)propanoic acid?
The InChIKey is DZRFQKPPXRIRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2/c1-3-4-5-6-7-8-9-16-11(2,10(17)18)12(13,14)15/h16H,3-9H2,1-2H3,(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(octylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(octylamino)propanoic acid has a molecular weight of 269.31 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(octylamino)propanoic acid is sourced from PubChem (CID 79789173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).