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

C13H22F3NO3 — CID 106498648

IUPAC4-hydroxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)N(CC(F)(F)F)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C13H22F3NO3/c1-9(2)17(8-13(14,15)16)7-12(20)5-3-10(4-6-12)11(18)19/h9-10,20H,3-8H2,1-2H3,(H,18,19)
InChIKeyHATHITYPNDVPJB-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.27
Rot. Bonds5

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

4-hydroxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 106498648) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 4-hydroxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID106498648
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Name4-hydroxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)N(CC(F)(F)F)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C13H22F3NO3/c1-9(2)17(8-13(14,15)16)7-12(20)5-3-10(4-6-12)11(18)19/h9-10,20H,3-8H2,1-2H3,(H,18,19)
InChIKeyHATHITYPNDVPJB-UHFFFAOYSA-N
XLogP2.27
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 106498648) is 4-hydroxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid is CC(C)N(CC(F)(F)F)CC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-hydroxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is HATHITYPNDVPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-9(2)17(8-13(14,15)16)7-12(20)5-3-10(4-6-12)11(18)19/h9-10,20H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 4-hydroxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 297.32 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106498648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).