2-[(2,6-dimethyloxan-4-yl)oxymethyl]-4-fluorobenzoic acid

C15H19FO4 — CID 107908746

IUPAC2-[(2,6-dimethyloxan-4-yl)oxymethyl]-4-fluorobenzoic acid
SMILESCC1CC(OCc2cc(F)ccc2C(=O)O)CC(C)O1
InChIInChI=1S/C15H19FO4/c1-9-5-13(6-10(2)20-9)19-8-11-7-12(16)3-4-14(11)15(17)18/h3-4,7,9-10,13H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyKFORFBKHJBBNAY-UHFFFAOYSA-N
MW282.31 g/mol
LogP3.00
Rot. Bonds4

About 2-[(2,6-dimethyloxan-4-yl)oxymethyl]-4-fluorobenzoic acid

2-[(2,6-dimethyloxan-4-yl)oxymethyl]-4-fluorobenzoic acid (PubChem CID 107908746) has the molecular formula C15H19FO4 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-[(2,6-dimethyloxan-4-yl)oxymethyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(2,6-dimethyloxan-4-yl)oxymethyl]-4-fluorobenzoic acid
PubChem CID107908746
Molecular FormulaC15H19FO4
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Name2-[(2,6-dimethyloxan-4-yl)oxymethyl]-4-fluorobenzoic acid
SMILESCC1CC(OCc2cc(F)ccc2C(=O)O)CC(C)O1
InChIInChI=1S/C15H19FO4/c1-9-5-13(6-10(2)20-9)19-8-11-7-12(16)3-4-14(11)15(17)18/h3-4,7,9-10,13H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyKFORFBKHJBBNAY-UHFFFAOYSA-N
XLogP3.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,4-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid
CID 107908702
4-fluoro-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid
CID 107908566
4-fluoro-2-(methoxymethyl)benzoic acid
CID 91235487
2-ethyl-4-fluorobenzoic acid
CID 22101376
2-[(dimethylamino)methyl]-4-fluorobenzoic acid
CID 107907408
4-[(2,6-dimethyloxan-4-yl)oxymethyl]pyrimidine-5-carboxylic acid
CID 102973701
3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid
CID 64731427
4-fluoro-2-(phenylmethoxymethyl)benzoic acid
CID 107908401
2-[(2,4-difluorophenoxy)methyl]-4-fluorobenzoic acid
CID 107908427
2-(2,6-dimethyloxan-4-yl)oxy-4-methylbenzoic acid
CID 113369129
2-[(4-ethylphenoxy)methyl]-4-fluorobenzoic acid
CID 107908458
4-fluoro-2-[(6-methyl-3-pyridinyl)oxymethyl]benzoic acid
CID 104637795

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethyloxan-4-yl)oxymethyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[(2,6-dimethyloxan-4-yl)oxymethyl]-4-fluorobenzoic acid (CID 107908746) is 2-[(2,6-dimethyloxan-4-yl)oxymethyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[(2,6-dimethyloxan-4-yl)oxymethyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[(2,6-dimethyloxan-4-yl)oxymethyl]-4-fluorobenzoic acid is CC1CC(OCc2cc(F)ccc2C(=O)O)CC(C)O1.
What is the InChIKey of 2-[(2,6-dimethyloxan-4-yl)oxymethyl]-4-fluorobenzoic acid?
The InChIKey is KFORFBKHJBBNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO4/c1-9-5-13(6-10(2)20-9)19-8-11-7-12(16)3-4-14(11)15(17)18/h3-4,7,9-10,13H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2,6-dimethyloxan-4-yl)oxymethyl]-4-fluorobenzoic acid?
2-[(2,6-dimethyloxan-4-yl)oxymethyl]-4-fluorobenzoic acid has a molecular weight of 282.31 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethyloxan-4-yl)oxymethyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107908746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).