4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

C12H21F2NO4 — CID 107480841

IUPAC4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CN(CCO)CC(F)F)CC1
InChIInChI=1S/C12H21F2NO4/c13-10(14)7-15(5-6-16)8-12(19)3-1-9(2-4-12)11(17)18/h9-10,16,19H,1-8H2,(H,17,18)
InChIKeyYTZHSLBXELPNMX-UHFFFAOYSA-N
MW281.30 g/mol
LogP0.55
Rot. Bonds7

About 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 107480841) has the molecular formula C12H21F2NO4 and a molecular weight of 281.30 g/mol. Its IUPAC name is 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID107480841
Molecular FormulaC12H21F2NO4
Molecular Weight281.30 g/mol
Exact Mass281.14
IUPAC Name4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CN(CCO)CC(F)F)CC1
InChIInChI=1S/C12H21F2NO4/c13-10(14)7-15(5-6-16)8-12(19)3-1-9(2-4-12)11(17)18/h9-10,16,19H,1-8H2,(H,17,18)
InChIKeyYTZHSLBXELPNMX-UHFFFAOYSA-N
XLogP0.55
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic 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 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 107480841) is 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is O=C(O)C1CCC(O)(CN(CCO)CC(F)F)CC1.
What is the InChIKey of 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is YTZHSLBXELPNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO4/c13-10(14)7-15(5-6-16)8-12(19)3-1-9(2-4-12)11(17)18/h9-10,16,19H,1-8H2,(H,17,18).
What are the key properties of 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 281.30 g/mol, XLogP of 0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 107480841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).