2-(4-chloro-1,2-dihydroxybutyl)-5-fluorobenzaldehyde

C11H12ClFO3 — CID 171893688

IUPAC2-(4-chloro-1,2-dihydroxybutyl)-5-fluorobenzaldehyde
SMILESO=Cc1cc(F)ccc1C(O)C(O)CCCl
InChIInChI=1S/C11H12ClFO3/c12-4-3-10(15)11(16)9-2-1-8(13)5-7(9)6-14/h1-2,5-6,10-11,15-16H,3-4H2
InChIKeyYGXUELHOLYAWMR-UHFFFAOYSA-N
MW246.66 g/mol
LogP1.66
Rot. Bonds5

About 2-(4-chloro-1,2-dihydroxybutyl)-5-fluorobenzaldehyde

2-(4-chloro-1,2-dihydroxybutyl)-5-fluorobenzaldehyde (PubChem CID 171893688) has the molecular formula C11H12ClFO3 and a molecular weight of 246.66 g/mol. Its IUPAC name is 2-(4-chloro-1,2-dihydroxybutyl)-5-fluorobenzaldehyde.

Molecular Properties

Compound Name2-(4-chloro-1,2-dihydroxybutyl)-5-fluorobenzaldehyde
PubChem CID171893688
Molecular FormulaC11H12ClFO3
Molecular Weight246.66 g/mol
Exact Mass246.05
IUPAC Name2-(4-chloro-1,2-dihydroxybutyl)-5-fluorobenzaldehyde
SMILESO=Cc1cc(F)ccc1C(O)C(O)CCCl
InChIInChI=1S/C11H12ClFO3/c12-4-3-10(15)11(16)9-2-1-8(13)5-7(9)6-14/h1-2,5-6,10-11,15-16H,3-4H2
InChIKeyYGXUELHOLYAWMR-UHFFFAOYSA-N
XLogP1.66
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.66
LogP ≤ 51.66
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

2-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde
CID 171894666
1-(2-bromo-4-fluorophenyl)-4-chlorobutane-1,2-diol
CID 171894881
2-(4-bromo-1,2-dihydroxybutyl)-4-fluorobenzaldehyde
CID 171891895
3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzaldehyde
CID 171894152
2-(3-amino-1,2-dihydroxypropyl)-4-fluorobenzaldehyde
CID 170827927
S-[4-(4-chloro-2-formylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875768
2-(4-amino-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde
CID 171882123
3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzoic acid
CID 171894379
N-[3-(5-fluoro-2-formylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170829944
5-fluoro-2-(1-oxopropan-2-yl)benzaldehyde
CID 134639432
2-[1,2-dihydroxy-4-(methylamino)butyl]-5-methylbenzaldehyde
CID 171890145
4-(4-chloro-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzoic acid
CID 171894740

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,2-dihydroxybutyl)-5-fluorobenzaldehyde?
The IUPAC name of 2-(4-chloro-1,2-dihydroxybutyl)-5-fluorobenzaldehyde (CID 171893688) is 2-(4-chloro-1,2-dihydroxybutyl)-5-fluorobenzaldehyde.
What is the SMILES notation for 2-(4-chloro-1,2-dihydroxybutyl)-5-fluorobenzaldehyde?
The canonical SMILES for 2-(4-chloro-1,2-dihydroxybutyl)-5-fluorobenzaldehyde is O=Cc1cc(F)ccc1C(O)C(O)CCCl.
What is the InChIKey of 2-(4-chloro-1,2-dihydroxybutyl)-5-fluorobenzaldehyde?
The InChIKey is YGXUELHOLYAWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO3/c12-4-3-10(15)11(16)9-2-1-8(13)5-7(9)6-14/h1-2,5-6,10-11,15-16H,3-4H2.
What are the key properties of 2-(4-chloro-1,2-dihydroxybutyl)-5-fluorobenzaldehyde?
2-(4-chloro-1,2-dihydroxybutyl)-5-fluorobenzaldehyde has a molecular weight of 246.66 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,2-dihydroxybutyl)-5-fluorobenzaldehyde is sourced from PubChem (CID 171893688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).