4-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]but-2-enoic acid

C15H17F3O3 — CID 174628679

IUPAC4-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]but-2-enoic acid
SMILESCCC(C)Oc1cc(C(F)(F)F)ccc1CC=CC(=O)O
InChIInChI=1S/C15H17F3O3/c1-3-10(2)21-13-9-12(15(16,17)18)8-7-11(13)5-4-6-14(19)20/h4,6-10H,3,5H2,1-2H3,(H,19,20)
InChIKeyCNATXUJJXAUEAR-UHFFFAOYSA-N
MW302.29 g/mol
LogP4.07
Rot. Bonds6

About 4-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]but-2-enoic acid

4-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]but-2-enoic acid (PubChem CID 174628679) has the molecular formula C15H17F3O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is 4-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]but-2-enoic acid.

Molecular Properties

Compound Name4-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]but-2-enoic acid
PubChem CID174628679
Molecular FormulaC15H17F3O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Name4-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]but-2-enoic acid
SMILESCCC(C)Oc1cc(C(F)(F)F)ccc1CC=CC(=O)O
InChIInChI=1S/C15H17F3O3/c1-3-10(2)21-13-9-12(15(16,17)18)8-7-11(13)5-4-6-14(19)20/h4,6-10H,3,5H2,1-2H3,(H,19,20)
InChIKeyCNATXUJJXAUEAR-UHFFFAOYSA-N
XLogP4.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2,6-dipropyl-4-(trifluoromethyl)phenyl]but-2-enoic acid
CID 174628674
(E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]prop-2-enamide
CID 58111818
(E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[1-(3,5-difluorophenyl)propan-2-yl]prop-2-enamide
CID 143840703
(E)-3-(4-butan-2-yloxy-3-fluorophenyl)prop-2-enoic acid
CID 107692302
3-(3-bromo-4-butan-2-yloxyphenyl)prop-2-enoic acid
CID 76983152
2-[2-fluoro-5-(trifluoromethyl)phenoxy]propanoic acid
CID 152752658
4-[[2-iodo-5-(trifluoromethyl)phenyl]methoxy]but-2-enoic acid
CID 71424190
(E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid
CID 43267855
(E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 58111807
(E)-3-[4-pentan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 107890438
butan-2-yl 2-amino-5-(trifluoromethyl)benzoate
CID 66270108
[4-[2-[4-butan-2-yloxy-3-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)phenyl] benzoate
CID 89142351

Frequently Asked Questions

What is the IUPAC name of 4-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]but-2-enoic acid?
The IUPAC name of 4-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]but-2-enoic acid (CID 174628679) is 4-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]but-2-enoic acid.
What is the SMILES notation for 4-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]but-2-enoic acid?
The canonical SMILES for 4-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]but-2-enoic acid is CCC(C)Oc1cc(C(F)(F)F)ccc1CC=CC(=O)O.
What is the InChIKey of 4-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]but-2-enoic acid?
The InChIKey is CNATXUJJXAUEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O3/c1-3-10(2)21-13-9-12(15(16,17)18)8-7-11(13)5-4-6-14(19)20/h4,6-10H,3,5H2,1-2H3,(H,19,20).
What are the key properties of 4-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]but-2-enoic acid?
4-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]but-2-enoic acid has a molecular weight of 302.29 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]but-2-enoic acid is sourced from PubChem (CID 174628679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).