6-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one

C14H13F3O2 — CID 164681869

IUPAC6-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one
SMILESC=C[C@@](CO)(c1ccc2c(c1)C(=O)CC2)C(F)(F)F
InChIInChI=1S/C14H13F3O2/c1-2-13(8-18,14(15,16)17)10-5-3-9-4-6-12(19)11(9)7-10/h2-3,5,7,18H,1,4,6,8H2/t13-/m1/s1
InChIKeyBKPBATGSJINCQD-CYBMUJFWSA-N
MW270.25 g/mol
LogP2.79
Rot. Bonds3

About 6-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one

6-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one (PubChem CID 164681869) has the molecular formula C14H13F3O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is 6-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name6-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one
PubChem CID164681869
Molecular FormulaC14H13F3O2
Molecular Weight270.25 g/mol
Exact Mass270.09
IUPAC Name6-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one
SMILESC=C[C@@](CO)(c1ccc2c(c1)C(=O)CC2)C(F)(F)F
InChIInChI=1S/C14H13F3O2/c1-2-13(8-18,14(15,16)17)10-5-3-9-4-6-12(19)11(9)7-10/h2-3,5,7,18H,1,4,6,8H2/t13-/m1/s1
InChIKeyBKPBATGSJINCQD-CYBMUJFWSA-N
XLogP2.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one?
The IUPAC name of 6-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one (CID 164681869) is 6-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 6-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one?
The canonical SMILES for 6-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one is C=C[C@@](CO)(c1ccc2c(c1)C(=O)CC2)C(F)(F)F.
What is the InChIKey of 6-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one?
The InChIKey is BKPBATGSJINCQD-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H13F3O2/c1-2-13(8-18,14(15,16)17)10-5-3-9-4-6-12(19)11(9)7-10/h2-3,5,7,18H,1,4,6,8H2/t13-/m1/s1.
What are the key properties of 6-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one?
6-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one has a molecular weight of 270.25 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 164681869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).