2-(2-butoxy-5-fluorophenyl)acetaldehyde

C12H15FO2 — CID 122648996

IUPAC2-(2-butoxy-5-fluorophenyl)acetaldehyde
SMILESCCCCOc1ccc(F)cc1CC=O
InChIInChI=1S/C12H15FO2/c1-2-3-8-15-12-5-4-11(13)9-10(12)6-7-14/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyRWJPACGDOOFWSW-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.75
Rot. Bonds6

About 2-(2-butoxy-5-fluorophenyl)acetaldehyde

2-(2-butoxy-5-fluorophenyl)acetaldehyde (PubChem CID 122648996) has the molecular formula C12H15FO2 and a molecular weight of 210.25 g/mol. Its IUPAC name is 2-(2-butoxy-5-fluorophenyl)acetaldehyde.

Molecular Properties

Compound Name2-(2-butoxy-5-fluorophenyl)acetaldehyde
PubChem CID122648996
Molecular FormulaC12H15FO2
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Name2-(2-butoxy-5-fluorophenyl)acetaldehyde
SMILESCCCCOc1ccc(F)cc1CC=O
InChIInChI=1S/C12H15FO2/c1-2-3-8-15-12-5-4-11(13)9-10(12)6-7-14/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyRWJPACGDOOFWSW-UHFFFAOYSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxy-5-fluorophenyl)acetaldehyde
CID 83876013
(5-fluoro-2-hexoxyphenyl)methanol
CID 91657337
2-(2-ethyl-4-fluorophenoxy)ethanamine
CID 152850030
N-[(5-fluoro-2-hexoxyphenyl)methyl]-2-methylpropan-1-amine
CID 107696863
lithium;hydride;2-(2-propoxyphenyl)acetaldehyde
CID 173143571
2-butoxy-5-fluorobenzoyl chloride
CID 91656743
N-[(5-fluoro-2-heptoxyphenyl)methyl]-2-methoxyethanamine
CID 107696956
N-[[5-fluoro-2-(3-fluoropropoxy)phenyl]methyl]propan-1-amine
CID 107695992
1-(5-fluoro-2-heptoxyphenyl)butan-2-amine
CID 107701259
2-[5-fluoro-2-(methoxymethyl)phenyl]acetaldehyde
CID 83876007
1-(5-fluoro-2-propoxyphenyl)propan-2-amine
CID 103694484
2-(2-butoxy-4-fluorophenyl)-2-methylpropanenitrile
CID 118612758

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxy-5-fluorophenyl)acetaldehyde?
The IUPAC name of 2-(2-butoxy-5-fluorophenyl)acetaldehyde (CID 122648996) is 2-(2-butoxy-5-fluorophenyl)acetaldehyde.
What is the SMILES notation for 2-(2-butoxy-5-fluorophenyl)acetaldehyde?
The canonical SMILES for 2-(2-butoxy-5-fluorophenyl)acetaldehyde is CCCCOc1ccc(F)cc1CC=O.
What is the InChIKey of 2-(2-butoxy-5-fluorophenyl)acetaldehyde?
The InChIKey is RWJPACGDOOFWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2/c1-2-3-8-15-12-5-4-11(13)9-10(12)6-7-14/h4-5,7,9H,2-3,6,8H2,1H3.
What are the key properties of 2-(2-butoxy-5-fluorophenyl)acetaldehyde?
2-(2-butoxy-5-fluorophenyl)acetaldehyde has a molecular weight of 210.25 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxy-5-fluorophenyl)acetaldehyde is sourced from PubChem (CID 122648996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).