4-[2,6-dipropyl-4-(trifluoromethyl)phenyl]but-2-enoic acid

C17H21F3O2 — CID 174628674

IUPAC4-[2,6-dipropyl-4-(trifluoromethyl)phenyl]but-2-enoic acid
SMILESCCCc1cc(C(F)(F)F)cc(CCC)c1CC=CC(=O)O
InChIInChI=1S/C17H21F3O2/c1-3-6-12-10-14(17(18,19)20)11-13(7-4-2)15(12)8-5-9-16(21)22/h5,9-11H,3-4,6-8H2,1-2H3,(H,21,22)
InChIKeyZIFJMEUAQHCIKZ-UHFFFAOYSA-N
MW314.35 g/mol
LogP4.79
Rot. Bonds7

About 4-[2,6-dipropyl-4-(trifluoromethyl)phenyl]but-2-enoic acid

4-[2,6-dipropyl-4-(trifluoromethyl)phenyl]but-2-enoic acid (PubChem CID 174628674) has the molecular formula C17H21F3O2 and a molecular weight of 314.35 g/mol. Its IUPAC name is 4-[2,6-dipropyl-4-(trifluoromethyl)phenyl]but-2-enoic acid.

Molecular Properties

Compound Name4-[2,6-dipropyl-4-(trifluoromethyl)phenyl]but-2-enoic acid
PubChem CID174628674
Molecular FormulaC17H21F3O2
Molecular Weight314.35 g/mol
Exact Mass314.15
IUPAC Name4-[2,6-dipropyl-4-(trifluoromethyl)phenyl]but-2-enoic acid
SMILESCCCc1cc(C(F)(F)F)cc(CCC)c1CC=CC(=O)O
InChIInChI=1S/C17H21F3O2/c1-3-6-12-10-14(17(18,19)20)11-13(7-4-2)15(12)8-5-9-16(21)22/h5,9-11H,3-4,6-8H2,1-2H3,(H,21,22)
InChIKeyZIFJMEUAQHCIKZ-UHFFFAOYSA-N
XLogP4.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 54.79
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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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dipropyl-4-(trifluoromethyl)phenyl]but-2-enoic acid?
The IUPAC name of 4-[2,6-dipropyl-4-(trifluoromethyl)phenyl]but-2-enoic acid (CID 174628674) is 4-[2,6-dipropyl-4-(trifluoromethyl)phenyl]but-2-enoic acid.
What is the SMILES notation for 4-[2,6-dipropyl-4-(trifluoromethyl)phenyl]but-2-enoic acid?
The canonical SMILES for 4-[2,6-dipropyl-4-(trifluoromethyl)phenyl]but-2-enoic acid is CCCc1cc(C(F)(F)F)cc(CCC)c1CC=CC(=O)O.
What is the InChIKey of 4-[2,6-dipropyl-4-(trifluoromethyl)phenyl]but-2-enoic acid?
The InChIKey is ZIFJMEUAQHCIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O2/c1-3-6-12-10-14(17(18,19)20)11-13(7-4-2)15(12)8-5-9-16(21)22/h5,9-11H,3-4,6-8H2,1-2H3,(H,21,22).
What are the key properties of 4-[2,6-dipropyl-4-(trifluoromethyl)phenyl]but-2-enoic acid?
4-[2,6-dipropyl-4-(trifluoromethyl)phenyl]but-2-enoic acid has a molecular weight of 314.35 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dipropyl-4-(trifluoromethyl)phenyl]but-2-enoic acid is sourced from PubChem (CID 174628674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).