3-fluoro-4-octoxybenzoic acid;hydrochloride

C15H22ClFO3 — CID 70117838

IUPAC3-fluoro-4-octoxybenzoic acid;hydrochloride
SMILESCCCCCCCCOc1ccc(C(=O)O)cc1F.Cl
InChIInChI=1S/C15H21FO3.ClH/c1-2-3-4-5-6-7-10-19-14-9-8-12(15(17)18)11-13(14)16;/h8-9,11H,2-7,10H2,1H3,(H,17,18);1H
InChIKeyBOQVGFGOGIKLIJ-UHFFFAOYSA-N
MW304.79 g/mol
LogP4.68
Rot. Bonds9

About 3-fluoro-4-octoxybenzoic acid;hydrochloride

3-fluoro-4-octoxybenzoic acid;hydrochloride (PubChem CID 70117838) has the molecular formula C15H22ClFO3 and a molecular weight of 304.79 g/mol. Its IUPAC name is 3-fluoro-4-octoxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-fluoro-4-octoxybenzoic acid;hydrochloride
PubChem CID70117838
Molecular FormulaC15H22ClFO3
Molecular Weight304.79 g/mol
Exact Mass304.12
IUPAC Name3-fluoro-4-octoxybenzoic acid;hydrochloride
SMILESCCCCCCCCOc1ccc(C(=O)O)cc1F.Cl
InChIInChI=1S/C15H21FO3.ClH/c1-2-3-4-5-6-7-10-19-14-9-8-12(15(17)18)11-13(14)16;/h8-9,11H,2-7,10H2,1H3,(H,17,18);1H
InChIKeyBOQVGFGOGIKLIJ-UHFFFAOYSA-N
XLogP4.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.79
LogP ≤ 54.68
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-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
3,4-di(tridecoxy)benzoic acid
CID 66940296
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
4-hexoxy-3-iodobenzoic acid
CID 44828901
carbanide;ethyl 3-fluoro-4-heptoxybenzoate;uranium(2+)
CID 163711156
2-octadecoxyterephthalic acid
CID 142668937
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-octoxybenzoic acid;hydrochloride?
The IUPAC name of 3-fluoro-4-octoxybenzoic acid;hydrochloride (CID 70117838) is 3-fluoro-4-octoxybenzoic acid;hydrochloride.
What is the SMILES notation for 3-fluoro-4-octoxybenzoic acid;hydrochloride?
The canonical SMILES for 3-fluoro-4-octoxybenzoic acid;hydrochloride is CCCCCCCCOc1ccc(C(=O)O)cc1F.Cl.
What is the InChIKey of 3-fluoro-4-octoxybenzoic acid;hydrochloride?
The InChIKey is BOQVGFGOGIKLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO3.ClH/c1-2-3-4-5-6-7-10-19-14-9-8-12(15(17)18)11-13(14)16;/h8-9,11H,2-7,10H2,1H3,(H,17,18);1H.
What are the key properties of 3-fluoro-4-octoxybenzoic acid;hydrochloride?
3-fluoro-4-octoxybenzoic acid;hydrochloride has a molecular weight of 304.79 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-octoxybenzoic acid;hydrochloride is sourced from PubChem (CID 70117838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).