8-fluorooctan-1-ol;methyl benzoate

C16H25FO3 — CID 169120122

IUPAC8-fluorooctan-1-ol;methyl benzoate
SMILESCOC(=O)c1ccccc1.OCCCCCCCCF
InChIInChI=1S/C8H17FO.C8H8O2/c9-7-5-3-1-2-4-6-8-10;1-10-8(9)7-5-3-2-4-6-7/h10H,1-8H2;2-6H,1H3
InChIKeyCPYBJOBZBSJDHB-UHFFFAOYSA-N
MW284.37 g/mol
LogP3.76
Rot. Bonds8

About 8-fluorooctan-1-ol;methyl benzoate

8-fluorooctan-1-ol;methyl benzoate (PubChem CID 169120122) has the molecular formula C16H25FO3 and a molecular weight of 284.37 g/mol. Its IUPAC name is 8-fluorooctan-1-ol;methyl benzoate.

Molecular Properties

Compound Name8-fluorooctan-1-ol;methyl benzoate
PubChem CID169120122
Molecular FormulaC16H25FO3
Molecular Weight284.37 g/mol
Exact Mass284.18
IUPAC Name8-fluorooctan-1-ol;methyl benzoate
SMILESCOC(=O)c1ccccc1.OCCCCCCCCF
InChIInChI=1S/C8H17FO.C8H8O2/c9-7-5-3-1-2-4-6-8-10;1-10-8(9)7-5-3-2-4-6-7/h10H,1-8H2;2-6H,1H3
InChIKeyCPYBJOBZBSJDHB-UHFFFAOYSA-N
XLogP3.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl benzoate;pentane
CID 142510193
methyl benzoate azide
CID 161139797
ethane;methoxymethane;methyl benzoate
CID 90999424
methyl benzoate;2-methylpropan-1-ol
CID 69407319
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
methyl benzoate;3-(oxiran-2-yl)propan-1-ol
CID 174580613
methyl benzoate;propane-1,2,3-triol
CID 141209730
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol
CID 161159197
methyl 3-(4-hydroxybutyl)benzoate
CID 25172820

Frequently Asked Questions

What is the IUPAC name of 8-fluorooctan-1-ol;methyl benzoate?
The IUPAC name of 8-fluorooctan-1-ol;methyl benzoate (CID 169120122) is 8-fluorooctan-1-ol;methyl benzoate.
What is the SMILES notation for 8-fluorooctan-1-ol;methyl benzoate?
The canonical SMILES for 8-fluorooctan-1-ol;methyl benzoate is COC(=O)c1ccccc1.OCCCCCCCCF.
What is the InChIKey of 8-fluorooctan-1-ol;methyl benzoate?
The InChIKey is CPYBJOBZBSJDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17FO.C8H8O2/c9-7-5-3-1-2-4-6-8-10;1-10-8(9)7-5-3-2-4-6-7/h10H,1-8H2;2-6H,1H3.
What are the key properties of 8-fluorooctan-1-ol;methyl benzoate?
8-fluorooctan-1-ol;methyl benzoate has a molecular weight of 284.37 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluorooctan-1-ol;methyl benzoate is sourced from PubChem (CID 169120122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).