4,4,4-trifluoro-3-phenylmethoxycarbonyl-3-(trifluoromethyl)butanoic acid

C13H10F6O4 — CID 59783429

IUPAC4,4,4-trifluoro-3-phenylmethoxycarbonyl-3-(trifluoromethyl)butanoic acid
SMILESO=C(O)CC(C(=O)OCc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H10F6O4/c14-12(15,16)11(6-9(20)21,13(17,18)19)10(22)23-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,20,21)
InChIKeyLGVFLAGAHFWIOB-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.32
Rot. Bonds5

About 4,4,4-trifluoro-3-phenylmethoxycarbonyl-3-(trifluoromethyl)butanoic acid

4,4,4-trifluoro-3-phenylmethoxycarbonyl-3-(trifluoromethyl)butanoic acid (PubChem CID 59783429) has the molecular formula C13H10F6O4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-phenylmethoxycarbonyl-3-(trifluoromethyl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-phenylmethoxycarbonyl-3-(trifluoromethyl)butanoic acid
PubChem CID59783429
Molecular FormulaC13H10F6O4
Molecular Weight344.21 g/mol
Exact Mass344.05
IUPAC Name4,4,4-trifluoro-3-phenylmethoxycarbonyl-3-(trifluoromethyl)butanoic acid
SMILESO=C(O)CC(C(=O)OCc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H10F6O4/c14-12(15,16)11(6-9(20)21,13(17,18)19)10(22)23-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,20,21)
InChIKeyLGVFLAGAHFWIOB-UHFFFAOYSA-N
XLogP3.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate
CID 118000580
(3R)-3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid
CID 24879672
3-hydroxy-3-phenylmethoxycarbonylhex-5-enoic acid
CID 67043479
benzyl 2,2,4-trifluoro-3-oxobutanoate
CID 87975459
2,2,3,3,4,4-hexafluoro-5-oxo-5-phenylmethoxypentanoic acid
CID 141437036
benzyl (2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 162994134
tribenzyl 2-aminopropane-1,2,3-tricarboxylate
CID 44511346
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
benzyl (2S)-2-hydroxy-2-phenylbutanoate
CID 155930279
4,4,4-trifluoro-2-phenylmethoxycarbonylbutanoic acid
CID 141229055

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-phenylmethoxycarbonyl-3-(trifluoromethyl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-phenylmethoxycarbonyl-3-(trifluoromethyl)butanoic acid (CID 59783429) is 4,4,4-trifluoro-3-phenylmethoxycarbonyl-3-(trifluoromethyl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-phenylmethoxycarbonyl-3-(trifluoromethyl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-phenylmethoxycarbonyl-3-(trifluoromethyl)butanoic acid is O=C(O)CC(C(=O)OCc1ccccc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-phenylmethoxycarbonyl-3-(trifluoromethyl)butanoic acid?
The InChIKey is LGVFLAGAHFWIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6O4/c14-12(15,16)11(6-9(20)21,13(17,18)19)10(22)23-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,20,21).
What are the key properties of 4,4,4-trifluoro-3-phenylmethoxycarbonyl-3-(trifluoromethyl)butanoic acid?
4,4,4-trifluoro-3-phenylmethoxycarbonyl-3-(trifluoromethyl)butanoic acid has a molecular weight of 344.21 g/mol, XLogP of 3.32, 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-3-phenylmethoxycarbonyl-3-(trifluoromethyl)butanoic acid is sourced from PubChem (CID 59783429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).