2-fluoro-5-[(3-methoxycyclohexyl)oxymethyl]benzoic acid

C15H19FO4 — CID 107881229

IUPAC2-fluoro-5-[(3-methoxycyclohexyl)oxymethyl]benzoic acid
SMILESCOC1CCCC(OCc2ccc(F)c(C(=O)O)c2)C1
InChIInChI=1S/C15H19FO4/c1-19-11-3-2-4-12(8-11)20-9-10-5-6-14(16)13(7-10)15(17)18/h5-7,11-12H,2-4,8-9H2,1H3,(H,17,18)
InChIKeyMEKDCOCCGBJTCY-UHFFFAOYSA-N
MW282.31 g/mol
LogP3.00
Rot. Bonds5

About 2-fluoro-5-[(3-methoxycyclohexyl)oxymethyl]benzoic acid

2-fluoro-5-[(3-methoxycyclohexyl)oxymethyl]benzoic acid (PubChem CID 107881229) has the molecular formula C15H19FO4 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-fluoro-5-[(3-methoxycyclohexyl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(3-methoxycyclohexyl)oxymethyl]benzoic acid
PubChem CID107881229
Molecular FormulaC15H19FO4
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Name2-fluoro-5-[(3-methoxycyclohexyl)oxymethyl]benzoic acid
SMILESCOC1CCCC(OCc2ccc(F)c(C(=O)O)c2)C1
InChIInChI=1S/C15H19FO4/c1-19-11-3-2-4-12(8-11)20-9-10-5-6-14(16)13(7-10)15(17)18/h5-7,11-12H,2-4,8-9H2,1H3,(H,17,18)
InChIKeyMEKDCOCCGBJTCY-UHFFFAOYSA-N
XLogP3.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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-methoxy-5-[(3-methoxycyclohexyl)oxymethyl]benzoic acid
CID 65339146
2-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzoic acid
CID 107880927
5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzoic acid
CID 107881104
5-[(3-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide
CID 107879915
4-(cyclobutyloxymethyl)-1,2-difluorobenzene
CID 155941931
2-fluoro-5-(heptoxymethyl)benzoic acid
CID 114012263
(3-methoxycyclohexyl) 2-fluoro-5-sulfanylbenzoate
CID 107018803
5-(2,2-dimethylpropyl)-2-fluorobenzoic acid
CID 115026901
[(3S)-3-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 93223576
2-fluoro-5-[(3-methoxycyclopentyl)sulfamoyl]benzoic acid
CID 103091356
methyl 2-[2-[(3-methoxycyclohexyl)oxymethyl]phenyl]acetate
CID 115460772
[5-[(3,4-dimethylcyclohexyl)oxymethyl]-2-fluorophenyl]boronic acid
CID 64745968

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(3-methoxycyclohexyl)oxymethyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[(3-methoxycyclohexyl)oxymethyl]benzoic acid (CID 107881229) is 2-fluoro-5-[(3-methoxycyclohexyl)oxymethyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(3-methoxycyclohexyl)oxymethyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(3-methoxycyclohexyl)oxymethyl]benzoic acid is COC1CCCC(OCc2ccc(F)c(C(=O)O)c2)C1.
What is the InChIKey of 2-fluoro-5-[(3-methoxycyclohexyl)oxymethyl]benzoic acid?
The InChIKey is MEKDCOCCGBJTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO4/c1-19-11-3-2-4-12(8-11)20-9-10-5-6-14(16)13(7-10)15(17)18/h5-7,11-12H,2-4,8-9H2,1H3,(H,17,18).
What are the key properties of 2-fluoro-5-[(3-methoxycyclohexyl)oxymethyl]benzoic acid?
2-fluoro-5-[(3-methoxycyclohexyl)oxymethyl]benzoic acid has a molecular weight of 282.31 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(3-methoxycyclohexyl)oxymethyl]benzoic acid is sourced from PubChem (CID 107881229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).