3-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzoic acid

C14H18FNO4 — CID 114777174

IUPAC3-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzoic acid
SMILESCC1(C)CN(c2c(F)cccc2C(=O)O)CC(CO)O1
InChIInChI=1S/C14H18FNO4/c1-14(2)8-16(6-9(7-17)20-14)12-10(13(18)19)4-3-5-11(12)15/h3-5,9,17H,6-8H2,1-2H3,(H,18,19)
InChIKeyWHTDBPVWZLJTDY-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.50
Rot. Bonds3

About 3-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzoic acid

3-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzoic acid (PubChem CID 114777174) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is 3-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzoic acid
PubChem CID114777174
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Name3-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzoic acid
SMILESCC1(C)CN(c2c(F)cccc2C(=O)O)CC(CO)O1
InChIInChI=1S/C14H18FNO4/c1-14(2)8-16(6-9(7-17)20-14)12-10(13(18)19)4-3-5-11(12)15/h3-5,9,17H,6-8H2,1-2H3,(H,18,19)
InChIKeyWHTDBPVWZLJTDY-UHFFFAOYSA-N
XLogP1.50
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzoic acid?
The IUPAC name of 3-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzoic acid (CID 114777174) is 3-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzoic acid?
The canonical SMILES for 3-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzoic acid is CC1(C)CN(c2c(F)cccc2C(=O)O)CC(CO)O1.
What is the InChIKey of 3-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzoic acid?
The InChIKey is WHTDBPVWZLJTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4/c1-14(2)8-16(6-9(7-17)20-14)12-10(13(18)19)4-3-5-11(12)15/h3-5,9,17H,6-8H2,1-2H3,(H,18,19).
What are the key properties of 3-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzoic acid?
3-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzoic acid has a molecular weight of 283.30 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzoic acid is sourced from PubChem (CID 114777174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).