benzyl 4,4,4-trifluoro-3-formyl-3-hydroxybutanoate

C12H11F3O4 — CID 123643594

IUPACbenzyl 4,4,4-trifluoro-3-formyl-3-hydroxybutanoate
SMILESO=CC(O)(CC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H11F3O4/c13-12(14,15)11(18,8-16)6-10(17)19-7-9-4-2-1-3-5-9/h1-5,8,18H,6-7H2
InChIKeyPAMYGINZWIGJHR-UHFFFAOYSA-N
MW276.21 g/mol
LogP1.61
Rot. Bonds5

About benzyl 4,4,4-trifluoro-3-formyl-3-hydroxybutanoate

benzyl 4,4,4-trifluoro-3-formyl-3-hydroxybutanoate (PubChem CID 123643594) has the molecular formula C12H11F3O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is benzyl 4,4,4-trifluoro-3-formyl-3-hydroxybutanoate.

Molecular Properties

Compound Namebenzyl 4,4,4-trifluoro-3-formyl-3-hydroxybutanoate
PubChem CID123643594
Molecular FormulaC12H11F3O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Namebenzyl 4,4,4-trifluoro-3-formyl-3-hydroxybutanoate
SMILESO=CC(O)(CC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H11F3O4/c13-12(14,15)11(18,8-16)6-10(17)19-7-9-4-2-1-3-5-9/h1-5,8,18H,6-7H2
InChIKeyPAMYGINZWIGJHR-UHFFFAOYSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tribenzyl 2-aminopropane-1,2,3-tricarboxylate
CID 44511346
dibenzyl (2R)-2-benzyl-2-hydroxybutanedioate
CID 102160237
benzyl 3,3-dimethylpent-4-enoate
CID 13236797
benzyl 4-amino-3,3-dimethyl-4-oxobutanoate
CID 160826290
benzyl 3,3,4-trimethylpentanoate
CID 162413973
benzyl 3,3-dimethoxybutanoate
CID 134185532
benzyl 2-aminoacetate
CID 122130027
(2R)-2-amino-2-benzyl-4-oxo-4-phenylmethoxybutanoic acid
CID 91872641
4,4,4-trifluoro-3-phenylmethoxycarbonyl-3-(trifluoromethyl)butanoic acid
CID 59783429
benzyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 177435573
dibenzyl (2R)-2-amino-2-(difluoromethyl)butanedioate
CID 156775041
benzyl N-(3,3,3-trifluoro-2-formyl-2-methylpropyl)carbamate
CID 10913233

Frequently Asked Questions

What is the IUPAC name of benzyl 4,4,4-trifluoro-3-formyl-3-hydroxybutanoate?
The IUPAC name of benzyl 4,4,4-trifluoro-3-formyl-3-hydroxybutanoate (CID 123643594) is benzyl 4,4,4-trifluoro-3-formyl-3-hydroxybutanoate.
What is the SMILES notation for benzyl 4,4,4-trifluoro-3-formyl-3-hydroxybutanoate?
The canonical SMILES for benzyl 4,4,4-trifluoro-3-formyl-3-hydroxybutanoate is O=CC(O)(CC(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of benzyl 4,4,4-trifluoro-3-formyl-3-hydroxybutanoate?
The InChIKey is PAMYGINZWIGJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O4/c13-12(14,15)11(18,8-16)6-10(17)19-7-9-4-2-1-3-5-9/h1-5,8,18H,6-7H2.
What are the key properties of benzyl 4,4,4-trifluoro-3-formyl-3-hydroxybutanoate?
benzyl 4,4,4-trifluoro-3-formyl-3-hydroxybutanoate has a molecular weight of 276.21 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4,4,4-trifluoro-3-formyl-3-hydroxybutanoate is sourced from PubChem (CID 123643594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).