4-[3-fluoro-4-(hydroxymethyl)phenyl]but-3-enal

C11H11FO2 — CID 170481758

IUPAC4-[3-fluoro-4-(hydroxymethyl)phenyl]but-3-enal
SMILESO=CCC=Cc1ccc(CO)c(F)c1
InChIInChI=1S/C11H11FO2/c12-11-7-9(3-1-2-6-13)4-5-10(11)8-14/h1,3-7,14H,2,8H2
InChIKeyFFMBQTHCKYBPFR-UHFFFAOYSA-N
MW194.20 g/mol
LogP1.92
Rot. Bonds4

About 4-[3-fluoro-4-(hydroxymethyl)phenyl]but-3-enal

4-[3-fluoro-4-(hydroxymethyl)phenyl]but-3-enal (PubChem CID 170481758) has the molecular formula C11H11FO2 and a molecular weight of 194.20 g/mol. Its IUPAC name is 4-[3-fluoro-4-(hydroxymethyl)phenyl]but-3-enal.

Molecular Properties

Compound Name4-[3-fluoro-4-(hydroxymethyl)phenyl]but-3-enal
PubChem CID170481758
Molecular FormulaC11H11FO2
Molecular Weight194.20 g/mol
Exact Mass194.07
IUPAC Name4-[3-fluoro-4-(hydroxymethyl)phenyl]but-3-enal
SMILESO=CCC=Cc1ccc(CO)c(F)c1
InChIInChI=1S/C11H11FO2/c12-11-7-9(3-1-2-6-13)4-5-10(11)8-14/h1,3-7,14H,2,8H2
InChIKeyFFMBQTHCKYBPFR-UHFFFAOYSA-N
XLogP1.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-chloroprop-1-enyl)-2-fluorophenyl]methanol
CID 169477235
4-(3-fluoro-4-hydroxyphenyl)but-3-enal
CID 170481448
2,6-difluoro-4-(4-oxobut-1-enyl)benzoic acid
CID 170482401
2-[2-chloro-4-(4-oxobut-1-enyl)phenyl]acetic acid
CID 170482363
3-(4-amino-3-fluorophenyl)prop-2-en-1-ol
CID 169453039
[5-(4-bromobut-1-enyl)-2-fluorophenyl]methanol
CID 170497332
2-hydroxy-5-(4-oxobut-1-enyl)benzaldehyde
CID 170481700
2-hydroxy-4-(4-oxobut-1-enyl)benzaldehyde
CID 170481714
4-(4-oxobut-1-enyl)benzaldehyde
CID 170481464
4-(6-fluoro-3-pyridinyl)but-3-enal
CID 170481333
[4-(4-ethenylphenyl)-2-fluorophenyl]methanol
CID 89129319
2-[2-fluoro-4-(3-sulfanylprop-1-enyl)phenyl]acetonitrile
CID 169455542

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(hydroxymethyl)phenyl]but-3-enal?
The IUPAC name of 4-[3-fluoro-4-(hydroxymethyl)phenyl]but-3-enal (CID 170481758) is 4-[3-fluoro-4-(hydroxymethyl)phenyl]but-3-enal.
What is the SMILES notation for 4-[3-fluoro-4-(hydroxymethyl)phenyl]but-3-enal?
The canonical SMILES for 4-[3-fluoro-4-(hydroxymethyl)phenyl]but-3-enal is O=CCC=Cc1ccc(CO)c(F)c1.
What is the InChIKey of 4-[3-fluoro-4-(hydroxymethyl)phenyl]but-3-enal?
The InChIKey is FFMBQTHCKYBPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO2/c12-11-7-9(3-1-2-6-13)4-5-10(11)8-14/h1,3-7,14H,2,8H2.
What are the key properties of 4-[3-fluoro-4-(hydroxymethyl)phenyl]but-3-enal?
4-[3-fluoro-4-(hydroxymethyl)phenyl]but-3-enal has a molecular weight of 194.20 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(hydroxymethyl)phenyl]but-3-enal is sourced from PubChem (CID 170481758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).