phenyl 4-fluorobutanoate

C10H11FO2 — CID 58272686

IUPACphenyl 4-fluorobutanoate
SMILESO=C(CCCF)Oc1ccccc1
InChIInChI=1S/C10H11FO2/c11-8-4-7-10(12)13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyMRSPCWAFCFZOET-UHFFFAOYSA-N
MW182.19 g/mol
LogP2.34
Rot. Bonds4

About phenyl 4-fluorobutanoate

phenyl 4-fluorobutanoate (PubChem CID 58272686) has the molecular formula C10H11FO2 and a molecular weight of 182.19 g/mol. Its IUPAC name is phenyl 4-fluorobutanoate.

Molecular Properties

Compound Namephenyl 4-fluorobutanoate
PubChem CID58272686
Molecular FormulaC10H11FO2
Molecular Weight182.19 g/mol
Exact Mass182.07
IUPAC Namephenyl 4-fluorobutanoate
SMILESO=C(CCCF)Oc1ccccc1
InChIInChI=1S/C10H11FO2/c11-8-4-7-10(12)13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyMRSPCWAFCFZOET-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.19
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diphenyl nonanedioate
CID 18428919
phenyl 4-aminobutanoate
CID 54753951
phenyl 6-aminohexanoate
CID 67610552
52-oxo-52-phenoxydopentacontanoic acid
CID 139682709
50-oxo-50-phenoxypentacontanoic acid
CID 139682644
44-oxo-44-phenoxytetratetracontanoic acid
CID 139683012
59-oxo-59-phenoxynonapentacontanoic acid
CID 139682621
phenyl 3-aminopropanoate;hydrochloride
CID 67243612
phenyl 4-aminobutanoate;2,2,2-trifluoroacetic acid
CID 54753950
phenyl 5-phenoxypentanoate
CID 54534861
phenyl triacontanoate
CID 54018873
phenyl tridecanoate
CID 54389784

Frequently Asked Questions

What is the IUPAC name of phenyl 4-fluorobutanoate?
The IUPAC name of phenyl 4-fluorobutanoate (CID 58272686) is phenyl 4-fluorobutanoate.
What is the SMILES notation for phenyl 4-fluorobutanoate?
The canonical SMILES for phenyl 4-fluorobutanoate is O=C(CCCF)Oc1ccccc1.
What is the InChIKey of phenyl 4-fluorobutanoate?
The InChIKey is MRSPCWAFCFZOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO2/c11-8-4-7-10(12)13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2.
What are the key properties of phenyl 4-fluorobutanoate?
phenyl 4-fluorobutanoate has a molecular weight of 182.19 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-fluorobutanoate is sourced from PubChem (CID 58272686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).