2-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)benzoic acid

C12H11F3O3 — CID 170477459

IUPAC2-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)cc1C=CCCO
InChIInChI=1S/C12H11F3O3/c13-12(14,15)9-4-5-10(11(17)18)8(7-9)3-1-2-6-16/h1,3-5,7,16H,2,6H2,(H,17,18)
InChIKeyBKQMZERQNYPYJH-UHFFFAOYSA-N
MW260.21 g/mol
LogP2.80
Rot. Bonds4

About 2-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)benzoic acid

2-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)benzoic acid (PubChem CID 170477459) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is 2-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)benzoic acid
PubChem CID170477459
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Name2-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)cc1C=CCCO
InChIInChI=1S/C12H11F3O3/c13-12(14,15)9-4-5-10(11(17)18)8(7-9)3-1-2-6-16/h1,3-5,7,16H,2,6H2,(H,17,18)
InChIKeyBKQMZERQNYPYJH-UHFFFAOYSA-N
XLogP2.80
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-amino-5-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 170477172
2-(4-ethoxy-4-oxobut-1-enyl)-4-(trifluoromethyl)benzoic acid
CID 170797045
4-[2-fluoro-4-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 170477046
2-ethenyl-4-(trifluoromethyl)benzoic acid
CID 154659502
4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 170477477
2-(4-acetamidobut-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 170489593
1-[4-fluoro-2-(4-hydroxybut-1-enyl)phenyl]ethanone
CID 170476850
2-(4-aminobut-1-enyl)terephthalic acid
CID 170487722
2-(4-chlorobut-1-enyl)-4-fluorobenzoic acid
CID 170499388
2-(4-sulfanylbut-1-enyl)terephthalic acid
CID 170479147
2-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 169466370
(Z)-4-[3,5-bis(trifluoromethyl)phenyl]but-3-en-1-ol
CID 118168632

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)benzoic acid (CID 170477459) is 2-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(C(F)(F)F)cc1C=CCCO.
What is the InChIKey of 2-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)benzoic acid?
The InChIKey is BKQMZERQNYPYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3/c13-12(14,15)9-4-5-10(11(17)18)8(7-9)3-1-2-6-16/h1,3-5,7,16H,2,6H2,(H,17,18).
What are the key properties of 2-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)benzoic acid?
2-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)benzoic acid has a molecular weight of 260.21 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 170477459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).