(Z)-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-2-enoic acid

C11H9F3O3 — CID 115007362

IUPAC(Z)-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-2-enoic acid
SMILESO=C(O)/C(O)=C/Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O3/c12-11(13,14)8-4-1-7(2-5-8)3-6-9(15)10(16)17/h1-2,4-6,15H,3H2,(H,16,17)/b9-6-
InChIKeyCDKFWNOECIHITP-TWGQIWQCSA-N
MW246.18 g/mol
LogP2.77
Rot. Bonds3

About (Z)-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-2-enoic acid

(Z)-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-2-enoic acid (PubChem CID 115007362) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is (Z)-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-2-enoic acid
PubChem CID115007362
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Name(Z)-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-2-enoic acid
SMILESO=C(O)/C(O)=C/Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O3/c12-11(13,14)8-4-1-7(2-5-8)3-6-9(15)10(16)17/h1-2,4-6,15H,3H2,(H,16,17)/b9-6-
InChIKeyCDKFWNOECIHITP-TWGQIWQCSA-N
XLogP2.77
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151091518
(Z)-2-hydroxy-4-[methoxy-[[4-(trifluoromethyl)phenyl]methyl]amino]-4-oxobut-2-enoic acid
CID 59098247
2-hydroxy-4-[methoxy-[[4-(trifluoromethyl)phenyl]methyl]amino]-4-oxobut-2-enoic acid
CID 72516184
(2Z)-2-hydroxyimino-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 165486391
ethyl (Z)-2-[amino(benzyl)amino]-4-[4-(trifluoromethyl)phenyl]but-2-enoate
CID 142844508
3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 53443936
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
CID 154164722
2-[2-[4-(trifluoromethyl)phenyl]acetyl]benzoic acid
CID 159416871
(2R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid
CID 78920281
2-[[4-(trifluoromethyl)phenyl]methoxy]acetic acid
CID 69381817
4-[4-(trifluoromethyl)phenyl]butanoyl chloride
CID 165349049
2-[4-(trifluoromethyl)phenoxy]but-2-enoic acid
CID 154384674

Frequently Asked Questions

What is the IUPAC name of (Z)-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-2-enoic acid?
The IUPAC name of (Z)-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-2-enoic acid (CID 115007362) is (Z)-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-2-enoic acid.
What is the SMILES notation for (Z)-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-2-enoic acid?
The canonical SMILES for (Z)-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-2-enoic acid is O=C(O)/C(O)=C/Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (Z)-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-2-enoic acid?
The InChIKey is CDKFWNOECIHITP-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H9F3O3/c12-11(13,14)8-4-1-7(2-5-8)3-6-9(15)10(16)17/h1-2,4-6,15H,3H2,(H,16,17)/b9-6-.
What are the key properties of (Z)-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-2-enoic acid?
(Z)-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-2-enoic acid has a molecular weight of 246.18 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-2-enoic acid is sourced from PubChem (CID 115007362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).