3-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethoxy)benzaldehyde

C12H12ClF3O4 — CID 171894742

IUPAC3-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1cc(OC(F)(F)F)cc(C(O)C(O)CCCl)c1
InChIInChI=1S/C12H12ClF3O4/c13-2-1-10(18)11(19)8-3-7(6-17)4-9(5-8)20-12(14,15)16/h3-6,10-11,18-19H,1-2H2
InChIKeySORSYTWQPQJTHA-UHFFFAOYSA-N
MW312.67 g/mol
LogP2.42
Rot. Bonds6

About 3-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethoxy)benzaldehyde

3-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethoxy)benzaldehyde (PubChem CID 171894742) has the molecular formula C12H12ClF3O4 and a molecular weight of 312.67 g/mol. Its IUPAC name is 3-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name3-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethoxy)benzaldehyde
PubChem CID171894742
Molecular FormulaC12H12ClF3O4
Molecular Weight312.67 g/mol
Exact Mass312.04
IUPAC Name3-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1cc(OC(F)(F)F)cc(C(O)C(O)CCCl)c1
InChIInChI=1S/C12H12ClF3O4/c13-2-1-10(18)11(19)8-3-7(6-17)4-9(5-8)20-12(14,15)16/h3-6,10-11,18-19H,1-2H2
InChIKeySORSYTWQPQJTHA-UHFFFAOYSA-N
XLogP2.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.67
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-formyl-5-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171896532
4-chloro-1-[3-(trifluoromethoxy)phenyl]butane-1,2-diol
CID 171894388
5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carbaldehyde
CID 171893570
3-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethoxy)benzoic acid
CID 171863033
3-chloro-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 171862621
3-formyl-5-(trifluoromethoxy)benzoic acid
CID 154727146
3-(2-hydroxyethyl)-5-(trifluoromethoxy)benzaldehyde
CID 164915264
3-(4-hydroxybut-1-enyl)-5-(trifluoromethoxy)benzaldehyde
CID 170477457
4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol
CID 171893381
5-(3-bromo-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde
CID 171860282
formyl chloride;3-(trifluoromethoxy)benzaldehyde
CID 174520799
ethyl 3-formyl-5-(trifluoromethoxy)benzoate
CID 164892904

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethoxy)benzaldehyde?
The IUPAC name of 3-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethoxy)benzaldehyde (CID 171894742) is 3-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethoxy)benzaldehyde.
What is the SMILES notation for 3-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethoxy)benzaldehyde?
The canonical SMILES for 3-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethoxy)benzaldehyde is O=Cc1cc(OC(F)(F)F)cc(C(O)C(O)CCCl)c1.
What is the InChIKey of 3-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethoxy)benzaldehyde?
The InChIKey is SORSYTWQPQJTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O4/c13-2-1-10(18)11(19)8-3-7(6-17)4-9(5-8)20-12(14,15)16/h3-6,10-11,18-19H,1-2H2.
What are the key properties of 3-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethoxy)benzaldehyde?
3-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethoxy)benzaldehyde has a molecular weight of 312.67 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethoxy)benzaldehyde is sourced from PubChem (CID 171894742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).