ethane-1,2-diol;4-fluorobenzaldehyde

C9H11FO3 — CID 175223595

IUPACethane-1,2-diol;4-fluorobenzaldehyde
SMILESO=Cc1ccc(F)cc1.OCCO
InChIInChI=1S/C7H5FO.C2H6O2/c8-7-3-1-6(5-9)2-4-7;3-1-2-4/h1-5H;3-4H,1-2H2
InChIKeyISHRZUWUSAMXTJ-UHFFFAOYSA-N
MW186.18 g/mol
LogP0.61
Rot. Bonds2

About ethane-1,2-diol;4-fluorobenzaldehyde

ethane-1,2-diol;4-fluorobenzaldehyde (PubChem CID 175223595) has the molecular formula C9H11FO3 and a molecular weight of 186.18 g/mol. Its IUPAC name is ethane-1,2-diol;4-fluorobenzaldehyde.

Molecular Properties

Compound Nameethane-1,2-diol;4-fluorobenzaldehyde
PubChem CID175223595
Molecular FormulaC9H11FO3
Molecular Weight186.18 g/mol
Exact Mass186.07
IUPAC Nameethane-1,2-diol;4-fluorobenzaldehyde
SMILESO=Cc1ccc(F)cc1.OCCO
InChIInChI=1S/C7H5FO.C2H6O2/c8-7-3-1-6(5-9)2-4-7;3-1-2-4/h1-5H;3-4H,1-2H2
InChIKeyISHRZUWUSAMXTJ-UHFFFAOYSA-N
XLogP0.61
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.18
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenoxy)benzaldehyde
CID 3856802
4-[2-(4-fluorophenyl)acetyl]benzaldehyde
CID 82117645
benzoic acid;4-fluorobenzaldehyde
CID 159074063
4-[4-(4-fluorobenzoyl)phenyl]benzaldehyde
CID 175444205
ethanol;4-hydroxybenzaldehyde
CID 172788634
aniline;4-fluorobenzaldehyde
CID 141187411
sodium;4-fluorobenzaldehyde;methanesulfinate
CID 160964159
4-fluorobenzaldehyde;3-(4-fluorophenyl)-2-methylprop-2-enoic acid
CID 159204345
4-(hydroxymethyl)benzaldehyde;[4-(hydroxymethyl)phenyl]methanol
CID 157111710
4-[4-(4-fluorophenyl)piperazin-1-yl]benzaldehyde
CID 28603665
4-[2-(4-fluorophenyl)ethoxy]benzaldehyde
CID 87614238
4-fluorobenzaldehyde;4-fluoro-3-iodobenzaldehyde
CID 161454151

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;4-fluorobenzaldehyde?
The IUPAC name of ethane-1,2-diol;4-fluorobenzaldehyde (CID 175223595) is ethane-1,2-diol;4-fluorobenzaldehyde.
What is the SMILES notation for ethane-1,2-diol;4-fluorobenzaldehyde?
The canonical SMILES for ethane-1,2-diol;4-fluorobenzaldehyde is O=Cc1ccc(F)cc1.OCCO.
What is the InChIKey of ethane-1,2-diol;4-fluorobenzaldehyde?
The InChIKey is ISHRZUWUSAMXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FO.C2H6O2/c8-7-3-1-6(5-9)2-4-7;3-1-2-4/h1-5H;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;4-fluorobenzaldehyde?
ethane-1,2-diol;4-fluorobenzaldehyde has a molecular weight of 186.18 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;4-fluorobenzaldehyde is sourced from PubChem (CID 175223595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).