2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzaldehyde

C11H10BrF3O3 — CID 171860851

IUPAC2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(C(F)(F)F)cc1C(O)C(O)CBr
InChIInChI=1S/C11H10BrF3O3/c12-4-9(17)10(18)8-3-7(11(13,14)15)2-1-6(8)5-16/h1-3,5,9-10,17-18H,4H2
InChIKeyMMJBVENUJKVWIP-UHFFFAOYSA-N
MW327.10 g/mol
LogP2.31
Rot. Bonds4

About 2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzaldehyde

2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzaldehyde (PubChem CID 171860851) has the molecular formula C11H10BrF3O3 and a molecular weight of 327.10 g/mol. Its IUPAC name is 2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzaldehyde
PubChem CID171860851
Molecular FormulaC11H10BrF3O3
Molecular Weight327.10 g/mol
Exact Mass325.98
IUPAC Name2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(C(F)(F)F)cc1C(O)C(O)CBr
InChIInChI=1S/C11H10BrF3O3/c12-4-9(17)10(18)8-3-7(11(13,14)15)2-1-6(8)5-16/h1-3,5,9-10,17-18H,4H2
InChIKeyMMJBVENUJKVWIP-UHFFFAOYSA-N
XLogP2.31
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.10
LogP ≤ 52.31
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-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861129
3-bromo-1-[2-chloro-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861128
2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzonitrile
CID 171860892
2-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde
CID 171894666
2-(4-amino-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde
CID 171882123
2-(4-bromo-1,2-dihydroxybutyl)-4-fluorobenzaldehyde
CID 171891895
4-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzaldehyde
CID 171859899
4-(trifluoromethyl)phthalaldehyde
CID 23496648
3-bromo-1-[3-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171860229
4-bromo-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892533
S-[4-[2-formyl-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171876750
4-bromo-1-[2-methyl-5-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892520

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzaldehyde (CID 171860851) is 2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzaldehyde is O=Cc1ccc(C(F)(F)F)cc1C(O)C(O)CBr.
What is the InChIKey of 2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzaldehyde?
The InChIKey is MMJBVENUJKVWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O3/c12-4-9(17)10(18)8-3-7(11(13,14)15)2-1-6(8)5-16/h1-3,5,9-10,17-18H,4H2.
What are the key properties of 2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzaldehyde?
2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzaldehyde has a molecular weight of 327.10 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 171860851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).