3,3,3-trifluoro-2-(5-hydroxypentylamino)-2-methylpropanoic acid

C9H16F3NO3 — CID 79791803

IUPAC3,3,3-trifluoro-2-(5-hydroxypentylamino)-2-methylpropanoic acid
SMILESCC(NCCCCCO)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-8(7(15)16,9(10,11)12)13-5-3-2-4-6-14/h13-14H,2-6H2,1H3,(H,15,16)
InChIKeyMYQSJZCHOHCBNQ-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.14
Rot. Bonds7

About 3,3,3-trifluoro-2-(5-hydroxypentylamino)-2-methylpropanoic acid

3,3,3-trifluoro-2-(5-hydroxypentylamino)-2-methylpropanoic acid (PubChem CID 79791803) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(5-hydroxypentylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(5-hydroxypentylamino)-2-methylpropanoic acid
PubChem CID79791803
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Name3,3,3-trifluoro-2-(5-hydroxypentylamino)-2-methylpropanoic acid
SMILESCC(NCCCCCO)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-8(7(15)16,9(10,11)12)13-5-3-2-4-6-14/h13-14H,2-6H2,1H3,(H,15,16)
InChIKeyMYQSJZCHOHCBNQ-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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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-[(2-hydroxycyclopentyl)amino]-2-methylpropanoic acid
CID 79789161
3,3,3-Trifluoro-2-(heptylamino)-2-methylpropanoic acid
CID 79790943
3,3,3-Trifluoro-2-(hexylamino)-2-methylpropanoic acid
CID 79791387
3,3,3-Trifluoro-2-[(2-hydroxycyclohexyl)amino]-2-methylpropanoic acid
CID 79791609
3,3,3-Trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)propanoic acid
CID 79791816
3,3,3-Trifluoro-2-(4-hydroxybutylamino)-2-methylpropanoic acid
CID 79791826
3,3,3-Trifluoro-2-methyl-2-[(5-methyloxolan-2-yl)methylamino]propanoic acid
CID 103135999
3,3,3-Trifluoro-2-(4-methoxybutylamino)-2-methylpropanoic acid
CID 104648495
3,3,3-Trifluoro-2-(6-hydroxyhexylamino)-2-methylpropanoic acid
CID 107704630

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(5-hydroxypentylamino)-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(5-hydroxypentylamino)-2-methylpropanoic acid (CID 79791803) is 3,3,3-trifluoro-2-(5-hydroxypentylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(5-hydroxypentylamino)-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(5-hydroxypentylamino)-2-methylpropanoic acid is CC(NCCCCCO)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(5-hydroxypentylamino)-2-methylpropanoic acid?
The InChIKey is MYQSJZCHOHCBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3/c1-8(7(15)16,9(10,11)12)13-5-3-2-4-6-14/h13-14H,2-6H2,1H3,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-(5-hydroxypentylamino)-2-methylpropanoic acid?
3,3,3-trifluoro-2-(5-hydroxypentylamino)-2-methylpropanoic 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 3,3,3-trifluoro-2-(5-hydroxypentylamino)-2-methylpropanoic acid is sourced from PubChem (CID 79791803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).