2-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde

C12H12ClF3O3 — CID 171894666

IUPAC2-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde
SMILESO=Cc1cc(C(F)(F)F)ccc1C(O)C(O)CCCl
InChIInChI=1S/C12H12ClF3O3/c13-4-3-10(18)11(19)9-2-1-8(12(14,15)16)5-7(9)6-17/h1-2,5-6,10-11,18-19H,3-4H2
InChIKeyQUQSKICGXLIBST-UHFFFAOYSA-N
MW296.67 g/mol
LogP2.54
Rot. Bonds5

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

2-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde (PubChem CID 171894666) has the molecular formula C12H12ClF3O3 and a molecular weight of 296.67 g/mol. Its IUPAC name is 2-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde
PubChem CID171894666
Molecular FormulaC12H12ClF3O3
Molecular Weight296.67 g/mol
Exact Mass296.04
IUPAC Name2-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde
SMILESO=Cc1cc(C(F)(F)F)ccc1C(O)C(O)CCCl
InChIInChI=1S/C12H12ClF3O3/c13-4-3-10(18)11(19)9-2-1-8(12(14,15)16)5-7(9)6-17/h1-2,5-6,10-11,18-19H,3-4H2
InChIKeyQUQSKICGXLIBST-UHFFFAOYSA-N
XLogP2.54
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.67
LogP ≤ 52.54
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-amino-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde
CID 171882123
2-(4-chloro-1,2-dihydroxybutyl)-5-fluorobenzaldehyde
CID 171893688
S-[4-[2-formyl-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171876750
2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzaldehyde
CID 171860851
4-(4-chloro-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzoic acid
CID 171894740
3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzaldehyde
CID 171894152
2-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzoic acid
CID 171862978
4-(trifluoromethyl)phthalaldehyde
CID 23496648
1-[2-methyl-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874604
4-bromo-1-[2-hydroxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892595
N-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl]acetamide
CID 171883561
3-bromo-1-[2-chloro-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861128

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde (CID 171894666) is 2-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde is O=Cc1cc(C(F)(F)F)ccc1C(O)C(O)CCCl.
What is the InChIKey of 2-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde?
The InChIKey is QUQSKICGXLIBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O3/c13-4-3-10(18)11(19)9-2-1-8(12(14,15)16)5-7(9)6-17/h1-2,5-6,10-11,18-19H,3-4H2.
What are the key properties of 2-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde?
2-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde has a molecular weight of 296.67 g/mol, XLogP of 2.54, 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-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 171894666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).