(E)-3-benzyl-4,4,4-trifluorobut-2-enoic acid

C11H9F3O2 — CID 68536678

IUPAC(E)-3-benzyl-4,4,4-trifluorobut-2-enoic acid
SMILESO=C(O)/C=C(\Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H9F3O2/c12-11(13,14)9(7-10(15)16)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,15,16)/b9-7+
InChIKeySCAPBZBAPAEJKJ-VQHVLOKHSA-N
MW230.19 g/mol
LogP2.80
Rot. Bonds3

About (E)-3-benzyl-4,4,4-trifluorobut-2-enoic acid

(E)-3-benzyl-4,4,4-trifluorobut-2-enoic acid (PubChem CID 68536678) has the molecular formula C11H9F3O2 and a molecular weight of 230.19 g/mol. Its IUPAC name is (E)-3-benzyl-4,4,4-trifluorobut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-benzyl-4,4,4-trifluorobut-2-enoic acid
PubChem CID68536678
Molecular FormulaC11H9F3O2
Molecular Weight230.19 g/mol
Exact Mass230.06
IUPAC Name(E)-3-benzyl-4,4,4-trifluorobut-2-enoic acid
SMILESO=C(O)/C=C(\Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H9F3O2/c12-11(13,14)9(7-10(15)16)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,15,16)/b9-7+
InChIKeySCAPBZBAPAEJKJ-VQHVLOKHSA-N
XLogP2.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 52.80
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-(3-benzyl-4,4,4-trifluorobut-2-enyl)isoindole-1,3-dione
CID 66973657
(E)-3-methyl-4-phenylbut-2-enoic acid
CID 6369541
3-methyl-4-phenylbut-2-enoic acid
CID 22414
3-benzyl-5-hydroxypent-2-enoic acid
CID 174869907
(E)-6-(4-chlorophenyl)-3-(trifluoromethyl)hex-2-enoic acid
CID 82534887
1,3-diphenyl(213C)propan-2-one
CID 100945080
3-benzyl-4-methoxy-4-oxobut-2-enoic acid
CID 54199349
[2,4,4,4-tetrafluoro-3-(trifluoromethyl)but-2-enyl]benzene
CID 23264681
1,3,3-trifluoro-5-phenylpentane-2,4-dione
CID 88513079
acetic acid;5-phenyl-3-(trifluoromethyl)pent-2-en-1-ol
CID 71419729
copper 2-phenylacetic acid
CID 54609410
2-phenylacetic acid;silver
CID 50912513

Frequently Asked Questions

What is the IUPAC name of (E)-3-benzyl-4,4,4-trifluorobut-2-enoic acid?
The IUPAC name of (E)-3-benzyl-4,4,4-trifluorobut-2-enoic acid (CID 68536678) is (E)-3-benzyl-4,4,4-trifluorobut-2-enoic acid.
What is the SMILES notation for (E)-3-benzyl-4,4,4-trifluorobut-2-enoic acid?
The canonical SMILES for (E)-3-benzyl-4,4,4-trifluorobut-2-enoic acid is O=C(O)/C=C(\Cc1ccccc1)C(F)(F)F.
What is the InChIKey of (E)-3-benzyl-4,4,4-trifluorobut-2-enoic acid?
The InChIKey is SCAPBZBAPAEJKJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H9F3O2/c12-11(13,14)9(7-10(15)16)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,15,16)/b9-7+.
What are the key properties of (E)-3-benzyl-4,4,4-trifluorobut-2-enoic acid?
(E)-3-benzyl-4,4,4-trifluorobut-2-enoic acid has a molecular weight of 230.19 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-benzyl-4,4,4-trifluorobut-2-enoic acid is sourced from PubChem (CID 68536678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).