3,3,3-trifluoro-2-(6-hydroxyhexylamino)-2-methylpropanoic acid

C10H18F3NO3 — CID 107704630

IUPAC3,3,3-trifluoro-2-(6-hydroxyhexylamino)-2-methylpropanoic acid
SMILESCC(NCCCCCCO)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H18F3NO3/c1-9(8(16)17,10(11,12)13)14-6-4-2-3-5-7-15/h14-15H,2-7H2,1H3,(H,16,17)
InChIKeyIDTFDUNQPREYHJ-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.53
Rot. Bonds8

About 3,3,3-trifluoro-2-(6-hydroxyhexylamino)-2-methylpropanoic acid

3,3,3-trifluoro-2-(6-hydroxyhexylamino)-2-methylpropanoic acid (PubChem CID 107704630) has the molecular formula C10H18F3NO3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(6-hydroxyhexylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(6-hydroxyhexylamino)-2-methylpropanoic acid
PubChem CID107704630
Molecular FormulaC10H18F3NO3
Molecular Weight257.25 g/mol
Exact Mass257.12
IUPAC Name3,3,3-trifluoro-2-(6-hydroxyhexylamino)-2-methylpropanoic acid
SMILESCC(NCCCCCCO)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H18F3NO3/c1-9(8(16)17,10(11,12)13)14-6-4-2-3-5-7-15/h14-15H,2-7H2,1H3,(H,16,17)
InChIKeyIDTFDUNQPREYHJ-UHFFFAOYSA-N
XLogP1.53
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.53
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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Related Compounds

2-Methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanoic acid
CID 63900894
3,3,3-Trifluoro-2-(2-hydroxybutylamino)-2-methylpropanoic acid
CID 79788685
3,3,3-Trifluoro-2-methyl-2-(pentylamino)propanoic acid
CID 79788950
3,3,3-Trifluoro-2-methyl-2-(octylamino)propanoic acid
CID 79789173
3,3,3-Trifluoro-2-methyl-2-[3-(oxolan-2-yl)propylamino]propanoic acid
CID 79789175
3,3,3-Trifluoro-2-methyl-2-[2-(oxolan-2-yl)ethylamino]propanoic acid
CID 79790343
3,3,3-Trifluoro-2-methyl-2-(oxan-2-ylmethylamino)propanoic acid
CID 79790941
3,3,3-Trifluoro-2-(heptylamino)-2-methylpropanoic acid
CID 79790943
2-(Decylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790966
3,3,3-Trifluoro-2-(hexylamino)-2-methylpropanoic acid
CID 79791387
3,3,3-Trifluoro-2-[(2-hydroxycycloheptyl)amino]-2-methylpropanoic acid
CID 79791596
3,3,3-Trifluoro-2-[(2-hydroxycyclohexyl)amino]-2-methylpropanoic acid
CID 79791609

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(6-hydroxyhexylamino)-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(6-hydroxyhexylamino)-2-methylpropanoic acid (CID 107704630) is 3,3,3-trifluoro-2-(6-hydroxyhexylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(6-hydroxyhexylamino)-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(6-hydroxyhexylamino)-2-methylpropanoic acid is CC(NCCCCCCO)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(6-hydroxyhexylamino)-2-methylpropanoic acid?
The InChIKey is IDTFDUNQPREYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO3/c1-9(8(16)17,10(11,12)13)14-6-4-2-3-5-7-15/h14-15H,2-7H2,1H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-(6-hydroxyhexylamino)-2-methylpropanoic acid?
3,3,3-trifluoro-2-(6-hydroxyhexylamino)-2-methylpropanoic acid has a molecular weight of 257.25 g/mol, XLogP of 1.53, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(6-hydroxyhexylamino)-2-methylpropanoic acid is sourced from PubChem (CID 107704630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).