3-benzyl-2-ethyl-4,4,4-trifluorobut-2-enoic acid

C13H13F3O2 — CID 68538540

IUPAC3-benzyl-2-ethyl-4,4,4-trifluorobut-2-enoic acid
SMILESCCC(C(=O)O)=C(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H13F3O2/c1-2-10(12(17)18)11(13(14,15)16)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,17,18)
InChIKeyIZHLAURZPRSAKG-UHFFFAOYSA-N
MW258.24 g/mol
LogP3.58
Rot. Bonds4

About 3-benzyl-2-ethyl-4,4,4-trifluorobut-2-enoic acid

3-benzyl-2-ethyl-4,4,4-trifluorobut-2-enoic acid (PubChem CID 68538540) has the molecular formula C13H13F3O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is 3-benzyl-2-ethyl-4,4,4-trifluorobut-2-enoic acid.

Molecular Properties

Compound Name3-benzyl-2-ethyl-4,4,4-trifluorobut-2-enoic acid
PubChem CID68538540
Molecular FormulaC13H13F3O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Name3-benzyl-2-ethyl-4,4,4-trifluorobut-2-enoic acid
SMILESCCC(C(=O)O)=C(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H13F3O2/c1-2-10(12(17)18)11(13(14,15)16)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,17,18)
InChIKeyIZHLAURZPRSAKG-UHFFFAOYSA-N
XLogP3.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-3-methyl-4-phenylbut-2-enoic acid
CID 151965937
CID 66648455
CID 66648455
benzene;1-phenylpropan-2-one
CID 21430852
2-benzyl-3-(trifluoromethylsulfonyloxy)hex-2-enoic acid
CID 57256420
(E)-2-benzyl-3-(2-hydroxypropyl)but-2-enedioic acid
CID 141142472
(E)-2-benzyl-3-propan-2-ylbut-2-enedioic acid
CID 23164239
2-ethyl-3-[(4-hydroxyphenyl)methyl]but-2-enedioic acid
CID 66648835
2-phenyl-1-triethylsilylethanone
CID 14938850
(E)-2-ethyl-3-phenylbut-2-enedioic acid
CID 22078115
(2-phenylacetyl) propanoate
CID 91029268
(E)-3-benzyl-4,4,4-trifluorobut-2-enoic acid
CID 68536678
1,3-diphenyl(213C)propan-2-one
CID 100945080

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-ethyl-4,4,4-trifluorobut-2-enoic acid?
The IUPAC name of 3-benzyl-2-ethyl-4,4,4-trifluorobut-2-enoic acid (CID 68538540) is 3-benzyl-2-ethyl-4,4,4-trifluorobut-2-enoic acid.
What is the SMILES notation for 3-benzyl-2-ethyl-4,4,4-trifluorobut-2-enoic acid?
The canonical SMILES for 3-benzyl-2-ethyl-4,4,4-trifluorobut-2-enoic acid is CCC(C(=O)O)=C(Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 3-benzyl-2-ethyl-4,4,4-trifluorobut-2-enoic acid?
The InChIKey is IZHLAURZPRSAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O2/c1-2-10(12(17)18)11(13(14,15)16)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,17,18).
What are the key properties of 3-benzyl-2-ethyl-4,4,4-trifluorobut-2-enoic acid?
3-benzyl-2-ethyl-4,4,4-trifluorobut-2-enoic acid has a molecular weight of 258.24 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-ethyl-4,4,4-trifluorobut-2-enoic acid is sourced from PubChem (CID 68538540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).