3-fluoro-4-(octan-2-yloxymethyl)benzoic acid

C16H23FO3 — CID 63531152

IUPAC3-fluoro-4-(octan-2-yloxymethyl)benzoic acid
SMILESCCCCCCC(C)OCc1ccc(C(=O)O)cc1F
InChIInChI=1S/C16H23FO3/c1-3-4-5-6-7-12(2)20-11-14-9-8-13(16(18)19)10-15(14)17/h8-10,12H,3-7,11H2,1-2H3,(H,18,19)
InChIKeySDQHVSCZMMFVBO-UHFFFAOYSA-N
MW282.36 g/mol
LogP4.40
Rot. Bonds9

About 3-fluoro-4-(octan-2-yloxymethyl)benzoic acid

3-fluoro-4-(octan-2-yloxymethyl)benzoic acid (PubChem CID 63531152) has the molecular formula C16H23FO3 and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-fluoro-4-(octan-2-yloxymethyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(octan-2-yloxymethyl)benzoic acid
PubChem CID63531152
Molecular FormulaC16H23FO3
Molecular Weight282.36 g/mol
Exact Mass282.16
IUPAC Name3-fluoro-4-(octan-2-yloxymethyl)benzoic acid
SMILESCCCCCCC(C)OCc1ccc(C(=O)O)cc1F
InChIInChI=1S/C16H23FO3/c1-3-4-5-6-7-12(2)20-11-14-9-8-13(16(18)19)10-15(14)17/h8-10,12H,3-7,11H2,1-2H3,(H,18,19)
InChIKeySDQHVSCZMMFVBO-UHFFFAOYSA-N
XLogP4.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.40
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-(octan-2-yloxymethyl)benzohydrazide
CID 107458142
4-(6-hexoxyheptyl)benzoic acid
CID 139683133
4-[2-[(2S)-octan-2-yl]oxyethyl]benzoic acid
CID 14793841
2-bromo-4-fluoro-1-(octan-2-yloxymethyl)benzene
CID 63457034
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
4-(butan-2-yloxymethyl)-3-methylbenzoic acid
CID 114485753
2,6-difluoro-4-octan-2-yloxybenzoic acid
CID 123753531
4-fluoro-3-hexylsulfanylbenzoic acid
CID 80556462
3-decylsulfanyl-4-fluorobenzoic acid
CID 80554735
4-bromo-2-fluoro-1-(pentan-2-yloxymethyl)benzene
CID 102983194
1-(3,4-difluorophenyl)-2-hexoxypropan-1-one
CID 43800697
4-(4-decoxyphenyl)-3-fluorobenzoic acid
CID 15156905

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(octan-2-yloxymethyl)benzoic acid?
The IUPAC name of 3-fluoro-4-(octan-2-yloxymethyl)benzoic acid (CID 63531152) is 3-fluoro-4-(octan-2-yloxymethyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(octan-2-yloxymethyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(octan-2-yloxymethyl)benzoic acid is CCCCCCC(C)OCc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-(octan-2-yloxymethyl)benzoic acid?
The InChIKey is SDQHVSCZMMFVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO3/c1-3-4-5-6-7-12(2)20-11-14-9-8-13(16(18)19)10-15(14)17/h8-10,12H,3-7,11H2,1-2H3,(H,18,19).
What are the key properties of 3-fluoro-4-(octan-2-yloxymethyl)benzoic acid?
3-fluoro-4-(octan-2-yloxymethyl)benzoic acid has a molecular weight of 282.36 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(octan-2-yloxymethyl)benzoic acid is sourced from PubChem (CID 63531152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).