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

C11H19F2NO3 — CID 106498860

IUPAC4-[[2,2-difluoroethyl(methyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCN(CC(F)F)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C11H19F2NO3/c1-14(6-9(12)13)7-11(17)4-2-8(3-5-11)10(15)16/h8-9,17H,2-7H2,1H3,(H,15,16)
InChIKeyGJQBLBGHTSYSML-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.19
Rot. Bonds5

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

4-[[2,2-difluoroethyl(methyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106498860) has the molecular formula C11H19F2NO3 and a molecular weight of 251.27 g/mol. Its IUPAC name is 4-[[2,2-difluoroethyl(methyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2,2-difluoroethyl(methyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106498860
Molecular FormulaC11H19F2NO3
Molecular Weight251.27 g/mol
Exact Mass251.13
IUPAC Name4-[[2,2-difluoroethyl(methyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCN(CC(F)F)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C11H19F2NO3/c1-14(6-9(12)13)7-11(17)4-2-8(3-5-11)10(15)16/h8-9,17H,2-7H2,1H3,(H,15,16)
InChIKeyGJQBLBGHTSYSML-UHFFFAOYSA-N
XLogP1.19
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,2-difluoroethyl(methyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2,2-difluoroethyl(methyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106498860) is 4-[[2,2-difluoroethyl(methyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2,2-difluoroethyl(methyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2,2-difluoroethyl(methyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is CN(CC(F)F)CC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[2,2-difluoroethyl(methyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is GJQBLBGHTSYSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO3/c1-14(6-9(12)13)7-11(17)4-2-8(3-5-11)10(15)16/h8-9,17H,2-7H2,1H3,(H,15,16).
What are the key properties of 4-[[2,2-difluoroethyl(methyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[[2,2-difluoroethyl(methyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 251.27 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2-difluoroethyl(methyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106498860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).