4-(4-hydroxybutoxy)-3-(trifluoromethyl)benzaldehyde

C12H13F3O3 — CID 63320609

IUPAC4-(4-hydroxybutoxy)-3-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(OCCCCO)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O3/c13-12(14,15)10-7-9(8-17)3-4-11(10)18-6-2-1-5-16/h3-4,7-8,16H,1-2,5-6H2
InChIKeyWHAWZGNBZGFGRQ-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.67
Rot. Bonds6

About 4-(4-hydroxybutoxy)-3-(trifluoromethyl)benzaldehyde

4-(4-hydroxybutoxy)-3-(trifluoromethyl)benzaldehyde (PubChem CID 63320609) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 4-(4-hydroxybutoxy)-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-(4-hydroxybutoxy)-3-(trifluoromethyl)benzaldehyde
PubChem CID63320609
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name4-(4-hydroxybutoxy)-3-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(OCCCCO)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O3/c13-12(14,15)10-7-9(8-17)3-4-11(10)18-6-2-1-5-16/h3-4,7-8,16H,1-2,5-6H2
InChIKeyWHAWZGNBZGFGRQ-UHFFFAOYSA-N
XLogP2.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-hydroxyethoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320389
4-pentoxy-3-(trifluoromethyl)benzaldehyde
CID 55218912
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320520
3-fluoro-4-(4-hydroxybutoxy)benzaldehyde
CID 107689660
3-(2-hydroxyethoxy)-4-(trifluoromethyl)benzaldehyde
CID 164915077
3-[4-formyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylpropanamide
CID 63320392
4-(8-hydroxyoctoxy)-3-methoxybenzaldehyde
CID 59839085
2-[4-formyl-2-(trifluoromethyl)phenoxy]acetamide
CID 63320694
4-(2-chloroprop-2-enoxy)-3-(trifluoromethyl)benzaldehyde
CID 55206244
methyl 2-[4-formyl-2-(trifluoromethyl)phenoxy]acetate
CID 63320737
[4-formyl-2-(trifluoromethyl)phenyl] dihydrogen phosphate
CID 139533143
4-[4-(4-formylphenyl)-2,5-bis(6-hydroxyhexoxy)phenyl]benzaldehyde
CID 176682328

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybutoxy)-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-(4-hydroxybutoxy)-3-(trifluoromethyl)benzaldehyde (CID 63320609) is 4-(4-hydroxybutoxy)-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-(4-hydroxybutoxy)-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-(4-hydroxybutoxy)-3-(trifluoromethyl)benzaldehyde is O=Cc1ccc(OCCCCO)c(C(F)(F)F)c1.
What is the InChIKey of 4-(4-hydroxybutoxy)-3-(trifluoromethyl)benzaldehyde?
The InChIKey is WHAWZGNBZGFGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c13-12(14,15)10-7-9(8-17)3-4-11(10)18-6-2-1-5-16/h3-4,7-8,16H,1-2,5-6H2.
What are the key properties of 4-(4-hydroxybutoxy)-3-(trifluoromethyl)benzaldehyde?
4-(4-hydroxybutoxy)-3-(trifluoromethyl)benzaldehyde has a molecular weight of 262.23 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybutoxy)-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 63320609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).