3-fluoro-2-(oxan-4-ylmethoxy)benzoic acid

C13H15FO4 — CID 62650307

IUPAC3-fluoro-2-(oxan-4-ylmethoxy)benzoic acid
SMILESO=C(O)c1cccc(F)c1OCC1CCOCC1
InChIInChI=1S/C13H15FO4/c14-11-3-1-2-10(13(15)16)12(11)18-8-9-4-6-17-7-5-9/h1-3,9H,4-8H2,(H,15,16)
InChIKeyBOWXNCFAEDLFRG-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.33
Rot. Bonds4

About 3-fluoro-2-(oxan-4-ylmethoxy)benzoic acid

3-fluoro-2-(oxan-4-ylmethoxy)benzoic acid (PubChem CID 62650307) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-fluoro-2-(oxan-4-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-(oxan-4-ylmethoxy)benzoic acid
PubChem CID62650307
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Name3-fluoro-2-(oxan-4-ylmethoxy)benzoic acid
SMILESO=C(O)c1cccc(F)c1OCC1CCOCC1
InChIInChI=1S/C13H15FO4/c14-11-3-1-2-10(13(15)16)12(11)18-8-9-4-6-17-7-5-9/h1-3,9H,4-8H2,(H,15,16)
InChIKeyBOWXNCFAEDLFRG-UHFFFAOYSA-N
XLogP2.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopropylmethoxy)-3-fluorobenzoic acid
CID 62650953
2-(cyclohexylmethoxy)-3-fluorobenzoic acid
CID 62650140
3-amino-1-[2-(cyclopropylmethoxy)-3-fluorophenyl]propan-1-one
CID 117346682
3-fluoro-2-(2-morpholin-4-ylethoxy)benzoic acid
CID 112612211
(E)-3-[3-fluoro-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 112614259
1-(2-fluorophenyl)-2-(oxan-4-ylmethoxy)ethanone
CID 62381911
3-chloro-2-(cyclobutylmethoxy)benzoic acid
CID 112611920
2-[(2,6-difluorophenyl)methoxy]-3-fluorobenzoic acid
CID 114930307
2-methyl-4-(oxan-4-ylmethoxy)benzoic acid
CID 81282466
2-(oxan-4-ylmethoxymethyl)benzoic acid
CID 55134340
3-fluoro-2-(2-methoxyethoxy)benzoic acid
CID 62650952
2-chloro-5-(oxan-4-ylmethoxy)benzoic acid
CID 106500528

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(oxan-4-ylmethoxy)benzoic acid?
The IUPAC name of 3-fluoro-2-(oxan-4-ylmethoxy)benzoic acid (CID 62650307) is 3-fluoro-2-(oxan-4-ylmethoxy)benzoic acid.
What is the SMILES notation for 3-fluoro-2-(oxan-4-ylmethoxy)benzoic acid?
The canonical SMILES for 3-fluoro-2-(oxan-4-ylmethoxy)benzoic acid is O=C(O)c1cccc(F)c1OCC1CCOCC1.
What is the InChIKey of 3-fluoro-2-(oxan-4-ylmethoxy)benzoic acid?
The InChIKey is BOWXNCFAEDLFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c14-11-3-1-2-10(13(15)16)12(11)18-8-9-4-6-17-7-5-9/h1-3,9H,4-8H2,(H,15,16).
What are the key properties of 3-fluoro-2-(oxan-4-ylmethoxy)benzoic acid?
3-fluoro-2-(oxan-4-ylmethoxy)benzoic acid has a molecular weight of 254.26 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(oxan-4-ylmethoxy)benzoic acid is sourced from PubChem (CID 62650307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).