4-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid

C12H20F3NO4 — CID 107480922

IUPAC4-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CN(CCO)CC(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO4/c13-12(14,15)8-16(5-6-17)7-11(20)3-1-9(2-4-11)10(18)19/h9,17,20H,1-8H2,(H,18,19)
InChIKeyOHBLFMANJPZCAT-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.85
Rot. Bonds6

About 4-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 107480922) has the molecular formula C12H20F3NO4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 4-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID107480922
Molecular FormulaC12H20F3NO4
Molecular Weight299.29 g/mol
Exact Mass299.13
IUPAC Name4-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CN(CCO)CC(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO4/c13-12(14,15)8-16(5-6-17)7-11(20)3-1-9(2-4-11)10(18)19/h9,17,20H,1-8H2,(H,18,19)
InChIKeyOHBLFMANJPZCAT-UHFFFAOYSA-N
XLogP0.85
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 107480922) is 4-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(O)(CN(CCO)CC(F)(F)F)CC1.
What is the InChIKey of 4-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is OHBLFMANJPZCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4/c13-12(14,15)8-16(5-6-17)7-11(20)3-1-9(2-4-11)10(18)19/h9,17,20H,1-8H2,(H,18,19).
What are the key properties of 4-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 299.29 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107480922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).