4,4,4-trifluoro-2-phenylmethoxycarbonylbutanoic acid

C12H11F3O4 — CID 141229055

IUPAC4,4,4-trifluoro-2-phenylmethoxycarbonylbutanoic acid
SMILESO=C(O)C(CC(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C12H11F3O4/c13-12(14,15)6-9(10(16)17)11(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,16,17)
InChIKeyBNMCMCOWZDCOLL-UHFFFAOYSA-N
MW276.21 g/mol
LogP2.38
Rot. Bonds5

About 4,4,4-trifluoro-2-phenylmethoxycarbonylbutanoic acid

4,4,4-trifluoro-2-phenylmethoxycarbonylbutanoic acid (PubChem CID 141229055) has the molecular formula C12H11F3O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-phenylmethoxycarbonylbutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-2-phenylmethoxycarbonylbutanoic acid
PubChem CID141229055
Molecular FormulaC12H11F3O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Name4,4,4-trifluoro-2-phenylmethoxycarbonylbutanoic acid
SMILESO=C(O)C(CC(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C12H11F3O4/c13-12(14,15)6-9(10(16)17)11(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,16,17)
InChIKeyBNMCMCOWZDCOLL-UHFFFAOYSA-N
XLogP2.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-amino-4-bromo-2-phenylmethoxycarbonylpentanoic acid
CID 174603528
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
dibenzyl 2-(2,2-difluoroethyl)propanedioate
CID 177361519
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
(2R)-2-phenylmethoxycarbonylpent-4-enoic acid
CID 66844802
dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 10503338
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824
benzyl (2R)-2-hydroxy-2-phenylacetate
CID 853755

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-phenylmethoxycarbonylbutanoic acid?
The IUPAC name of 4,4,4-trifluoro-2-phenylmethoxycarbonylbutanoic acid (CID 141229055) is 4,4,4-trifluoro-2-phenylmethoxycarbonylbutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-2-phenylmethoxycarbonylbutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-2-phenylmethoxycarbonylbutanoic acid is O=C(O)C(CC(F)(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of 4,4,4-trifluoro-2-phenylmethoxycarbonylbutanoic acid?
The InChIKey is BNMCMCOWZDCOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O4/c13-12(14,15)6-9(10(16)17)11(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,16,17).
What are the key properties of 4,4,4-trifluoro-2-phenylmethoxycarbonylbutanoic acid?
4,4,4-trifluoro-2-phenylmethoxycarbonylbutanoic acid has a molecular weight of 276.21 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-phenylmethoxycarbonylbutanoic acid is sourced from PubChem (CID 141229055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).