3-fluoro-4-(4-phenylbutoxy)benzaldehyde

C17H17FO2 — CID 107689474

IUPAC3-fluoro-4-(4-phenylbutoxy)benzaldehyde
SMILESO=Cc1ccc(OCCCCc2ccccc2)c(F)c1
InChIInChI=1S/C17H17FO2/c18-16-12-15(13-19)9-10-17(16)20-11-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-10,12-13H,4-5,8,11H2
InChIKeyQTOSOMWTHQGKPY-UHFFFAOYSA-N
MW272.32 g/mol
LogP4.04
Rot. Bonds7

About 3-fluoro-4-(4-phenylbutoxy)benzaldehyde

3-fluoro-4-(4-phenylbutoxy)benzaldehyde (PubChem CID 107689474) has the molecular formula C17H17FO2 and a molecular weight of 272.32 g/mol. Its IUPAC name is 3-fluoro-4-(4-phenylbutoxy)benzaldehyde.

Molecular Properties

Compound Name3-fluoro-4-(4-phenylbutoxy)benzaldehyde
PubChem CID107689474
Molecular FormulaC17H17FO2
Molecular Weight272.32 g/mol
Exact Mass272.12
IUPAC Name3-fluoro-4-(4-phenylbutoxy)benzaldehyde
SMILESO=Cc1ccc(OCCCCc2ccccc2)c(F)c1
InChIInChI=1S/C17H17FO2/c18-16-12-15(13-19)9-10-17(16)20-11-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-10,12-13H,4-5,8,11H2
InChIKeyQTOSOMWTHQGKPY-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 54.04
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

3-bromo-4-(5-phenylpentoxy)benzaldehyde
CID 87319543
3-fluoro-4-(4-hydroxybutoxy)benzaldehyde
CID 107689660
3-fluoro-4-(3-fluoropropoxy)benzaldehyde
CID 103850099
1-fluoro-2-(4-phenylbutoxy)benzene
CID 91171700
3-fluoro-4-(2-pyridin-3-ylethoxy)benzaldehyde
CID 107689567
6-(4-phenylbutoxy)naphthalene-2-carbaldehyde
CID 86087627
1-[3-fluoro-4-(4-phenylbutoxy)phenyl]ethanone
CID 114333678
3-fluoro-4-(2-thiophen-2-ylethoxy)benzaldehyde
CID 102670875
3-fluoro-4-(3-phenylpropoxy)aniline
CID 26190137
2-(2-fluoro-4-formylphenoxy)ethyl acetate
CID 87179406
4-(6-azidohexoxy)-3-fluorobenzaldehyde
CID 146226130
3-fluoro-4-[2-(trifluoromethoxy)ethoxy]benzaldehyde
CID 107689571

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-phenylbutoxy)benzaldehyde?
The IUPAC name of 3-fluoro-4-(4-phenylbutoxy)benzaldehyde (CID 107689474) is 3-fluoro-4-(4-phenylbutoxy)benzaldehyde.
What is the SMILES notation for 3-fluoro-4-(4-phenylbutoxy)benzaldehyde?
The canonical SMILES for 3-fluoro-4-(4-phenylbutoxy)benzaldehyde is O=Cc1ccc(OCCCCc2ccccc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(4-phenylbutoxy)benzaldehyde?
The InChIKey is QTOSOMWTHQGKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO2/c18-16-12-15(13-19)9-10-17(16)20-11-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-10,12-13H,4-5,8,11H2.
What are the key properties of 3-fluoro-4-(4-phenylbutoxy)benzaldehyde?
3-fluoro-4-(4-phenylbutoxy)benzaldehyde has a molecular weight of 272.32 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-phenylbutoxy)benzaldehyde is sourced from PubChem (CID 107689474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).