4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

C11H19F2NO4 — CID 106178227

IUPAC4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CNCC(F)(F)CO)CC1
InChIInChI=1S/C11H19F2NO4/c12-11(13,7-15)6-14-5-10(18)3-1-8(2-4-10)9(16)17/h8,14-15,18H,1-7H2,(H,16,17)
InChIKeyXLCIGAQDBFODCR-UHFFFAOYSA-N
MW267.27 g/mol
LogP0.21
Rot. Bonds6

About 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106178227) has the molecular formula C11H19F2NO4 and a molecular weight of 267.27 g/mol. Its IUPAC name is 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106178227
Molecular FormulaC11H19F2NO4
Molecular Weight267.27 g/mol
Exact Mass267.13
IUPAC Name4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CNCC(F)(F)CO)CC1
InChIInChI=1S/C11H19F2NO4/c12-11(13,7-15)6-14-5-10(18)3-1-8(2-4-10)9(16)17/h8,14-15,18H,1-7H2,(H,16,17)
InChIKeyXLCIGAQDBFODCR-UHFFFAOYSA-N
XLogP0.21
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106178227) is 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is O=C(O)C1CCC(O)(CNCC(F)(F)CO)CC1.
What is the InChIKey of 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is XLCIGAQDBFODCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO4/c12-11(13,7-15)6-14-5-10(18)3-1-8(2-4-10)9(16)17/h8,14-15,18H,1-7H2,(H,16,17).
What are the key properties of 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 267.27 g/mol, XLogP of 0.21, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106178227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).