3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzaldehyde

C11H11ClF2O3 — CID 171894152

IUPAC3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzaldehyde
SMILESO=Cc1c(F)ccc(C(O)C(O)CCCl)c1F
InChIInChI=1S/C11H11ClF2O3/c12-4-3-9(16)11(17)6-1-2-8(13)7(5-15)10(6)14/h1-2,5,9,11,16-17H,3-4H2
InChIKeyKRYDHLVAXDPQSX-UHFFFAOYSA-N
MW264.65 g/mol
LogP1.80
Rot. Bonds5

About 3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzaldehyde

3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzaldehyde (PubChem CID 171894152) has the molecular formula C11H11ClF2O3 and a molecular weight of 264.65 g/mol. Its IUPAC name is 3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzaldehyde.

Molecular Properties

Compound Name3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzaldehyde
PubChem CID171894152
Molecular FormulaC11H11ClF2O3
Molecular Weight264.65 g/mol
Exact Mass264.04
IUPAC Name3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzaldehyde
SMILESO=Cc1c(F)ccc(C(O)C(O)CCCl)c1F
InChIInChI=1S/C11H11ClF2O3/c12-4-3-9(16)11(17)6-1-2-8(13)7(5-15)10(6)14/h1-2,5,9,11,16-17H,3-4H2
InChIKeyKRYDHLVAXDPQSX-UHFFFAOYSA-N
XLogP1.80
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.65
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzoic acid
CID 171894379
2-(4-chloro-1,2-dihydroxybutyl)-5-fluorobenzaldehyde
CID 171893688
3-(2,4-difluoro-3-formylphenyl)-2,3-dihydroxypropanamide
CID 171868515
2-(4-amino-1,2-dihydroxybutyl)-6-fluorobenzaldehyde
CID 171881179
2-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde
CID 171894666
1-(2-amino-5-chloro-3-fluorophenyl)-4-chlorobutane-1,2-diol
CID 171893871
1-(3-chloro-2,4-difluorophenyl)butane-1,2,4-triol
CID 171872120
4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile
CID 171893826
4-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171893685
1-(2-bromo-4-fluorophenyl)-4-chlorobutane-1,2-diol
CID 171894881
methyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171894350
4-(4-chloro-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
CID 171894377

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzaldehyde?
The IUPAC name of 3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzaldehyde (CID 171894152) is 3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzaldehyde.
What is the SMILES notation for 3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzaldehyde?
The canonical SMILES for 3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzaldehyde is O=Cc1c(F)ccc(C(O)C(O)CCCl)c1F.
What is the InChIKey of 3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzaldehyde?
The InChIKey is KRYDHLVAXDPQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2O3/c12-4-3-9(16)11(17)6-1-2-8(13)7(5-15)10(6)14/h1-2,5,9,11,16-17H,3-4H2.
What are the key properties of 3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzaldehyde?
3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzaldehyde has a molecular weight of 264.65 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzaldehyde is sourced from PubChem (CID 171894152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).