3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanoic acid

C12H20F3NO3 — CID 103248765

IUPAC3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanoic acid
SMILESCC1CCC(CO)(NCC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO3/c1-8-2-4-11(7-17,5-3-8)16-6-9(10(18)19)12(13,14)15/h8-9,16-17H,2-7H2,1H3,(H,18,19)
InChIKeySFVTVDKXISHZOK-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.78
Rot. Bonds5

About 3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanoic acid

3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanoic acid (PubChem CID 103248765) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanoic acid
PubChem CID103248765
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanoic acid
SMILESCC1CCC(CO)(NCC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO3/c1-8-2-4-11(7-17,5-3-8)16-6-9(10(18)19)12(13,14)15/h8-9,16-17H,2-7H2,1H3,(H,18,19)
InChIKeySFVTVDKXISHZOK-UHFFFAOYSA-N
XLogP1.78
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanoic acid (CID 103248765) is 3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanoic acid is CC1CCC(CO)(NCC(C(=O)O)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanoic acid?
The InChIKey is SFVTVDKXISHZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-8-2-4-11(7-17,5-3-8)16-6-9(10(18)19)12(13,14)15/h8-9,16-17H,2-7H2,1H3,(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanoic acid has a molecular weight of 283.29 g/mol, XLogP of 1.78, 5 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-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]propanoic acid is sourced from PubChem (CID 103248765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).