9H-fluorene;5,5,5-trifluoro-2-methylpent-2-enoic acid

C19H17F3O2 — CID 175136436

IUPAC9H-fluorene;5,5,5-trifluoro-2-methylpent-2-enoic acid
SMILESCC(=CCC(F)(F)F)C(=O)O.c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C13H10.C6H7F3O2/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-4(5(10)11)2-3-6(7,8)9/h1-8H,9H2;2H,3H2,1H3,(H,10,11)
InChIKeyYAROQMGDBHSKMB-UHFFFAOYSA-N
MW334.34 g/mol
LogP5.23
Rot. Bonds2

About 9H-fluorene;5,5,5-trifluoro-2-methylpent-2-enoic acid

9H-fluorene;5,5,5-trifluoro-2-methylpent-2-enoic acid (PubChem CID 175136436) has the molecular formula C19H17F3O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is 9H-fluorene;5,5,5-trifluoro-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name9H-fluorene;5,5,5-trifluoro-2-methylpent-2-enoic acid
PubChem CID175136436
Molecular FormulaC19H17F3O2
Molecular Weight334.34 g/mol
Exact Mass334.12
IUPAC Name9H-fluorene;5,5,5-trifluoro-2-methylpent-2-enoic acid
SMILESCC(=CCC(F)(F)F)C(=O)O.c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C13H10.C6H7F3O2/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-4(5(10)11)2-3-6(7,8)9/h1-8H,9H2;2H,3H2,1H3,(H,10,11)
InChIKeyYAROQMGDBHSKMB-UHFFFAOYSA-N
XLogP5.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.34
LogP ≤ 55.23
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 9H-fluorene;5,5,5-trifluoro-2-methylpent-2-enoic acid?
The IUPAC name of 9H-fluorene;5,5,5-trifluoro-2-methylpent-2-enoic acid (CID 175136436) is 9H-fluorene;5,5,5-trifluoro-2-methylpent-2-enoic acid.
What is the SMILES notation for 9H-fluorene;5,5,5-trifluoro-2-methylpent-2-enoic acid?
The canonical SMILES for 9H-fluorene;5,5,5-trifluoro-2-methylpent-2-enoic acid is CC(=CCC(F)(F)F)C(=O)O.c1ccc2c(c1)Cc1ccccc1-2.
What is the InChIKey of 9H-fluorene;5,5,5-trifluoro-2-methylpent-2-enoic acid?
The InChIKey is YAROQMGDBHSKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10.C6H7F3O2/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-4(5(10)11)2-3-6(7,8)9/h1-8H,9H2;2H,3H2,1H3,(H,10,11).
What are the key properties of 9H-fluorene;5,5,5-trifluoro-2-methylpent-2-enoic acid?
9H-fluorene;5,5,5-trifluoro-2-methylpent-2-enoic acid has a molecular weight of 334.34 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluorene;5,5,5-trifluoro-2-methylpent-2-enoic acid is sourced from PubChem (CID 175136436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).