3-(2-cyclopropylethoxymethyl)-4-fluorobenzoic acid

C13H15FO3 — CID 106199330

IUPAC3-(2-cyclopropylethoxymethyl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(COCCC2CC2)c1
InChIInChI=1S/C13H15FO3/c14-12-4-3-10(13(15)16)7-11(12)8-17-6-5-9-1-2-9/h3-4,7,9H,1-2,5-6,8H2,(H,15,16)
InChIKeyDCDKGOMXSYOIAJ-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.84
Rot. Bonds6

About 3-(2-cyclopropylethoxymethyl)-4-fluorobenzoic acid

3-(2-cyclopropylethoxymethyl)-4-fluorobenzoic acid (PubChem CID 106199330) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is 3-(2-cyclopropylethoxymethyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(2-cyclopropylethoxymethyl)-4-fluorobenzoic acid
PubChem CID106199330
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Name3-(2-cyclopropylethoxymethyl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(COCCC2CC2)c1
InChIInChI=1S/C13H15FO3/c14-12-4-3-10(13(15)16)7-11(12)8-17-6-5-9-1-2-9/h3-4,7,9H,1-2,5-6,8H2,(H,15,16)
InChIKeyDCDKGOMXSYOIAJ-UHFFFAOYSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-(2-hydroxyethoxymethyl)benzoic acid
CID 63072945
2-(2-cyclopropylethoxymethyl)-5-fluorobenzoic acid
CID 106206460
(E)-3-[4-(2-cyclopropylethoxymethyl)-3-fluorophenyl]prop-2-enoic acid
CID 114157756
4-(2-cyclopropylethoxymethyl)-3-fluoroaniline
CID 106199901
4-(2-cyclobutylethoxymethyl)benzoic acid
CID 106199345
[(3R)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone
CID 119410772
2-(2-cyclobutylethoxymethyl)benzoic acid
CID 106199375
4-fluoro-3-(thiophen-2-ylmethoxymethyl)benzoic acid
CID 63073470
3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid
CID 64731427
4-(cyclohexylmethoxymethyl)-3-fluorobenzoic acid
CID 63075026
3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-fluorobenzoic acid
CID 55148436
3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-4-fluorobenzoic acid
CID 63073825

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylethoxymethyl)-4-fluorobenzoic acid?
The IUPAC name of 3-(2-cyclopropylethoxymethyl)-4-fluorobenzoic acid (CID 106199330) is 3-(2-cyclopropylethoxymethyl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(2-cyclopropylethoxymethyl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(2-cyclopropylethoxymethyl)-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(COCCC2CC2)c1.
What is the InChIKey of 3-(2-cyclopropylethoxymethyl)-4-fluorobenzoic acid?
The InChIKey is DCDKGOMXSYOIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c14-12-4-3-10(13(15)16)7-11(12)8-17-6-5-9-1-2-9/h3-4,7,9H,1-2,5-6,8H2,(H,15,16).
What are the key properties of 3-(2-cyclopropylethoxymethyl)-4-fluorobenzoic acid?
3-(2-cyclopropylethoxymethyl)-4-fluorobenzoic acid has a molecular weight of 238.26 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylethoxymethyl)-4-fluorobenzoic acid is sourced from PubChem (CID 106199330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).