5-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one

C14H13F3O2 — CID 164676463

IUPAC5-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one
SMILESC=C[C@@](CO)(c1ccc2c(c1)CCC2=O)C(F)(F)F
InChIInChI=1S/C14H13F3O2/c1-2-13(8-18,14(15,16)17)10-4-5-11-9(7-10)3-6-12(11)19/h2,4-5,7,18H,1,3,6,8H2/t13-/m1/s1
InChIKeyJEMQFAPHINUSHR-CYBMUJFWSA-N
MW270.25 g/mol
LogP2.79
Rot. Bonds3

About 5-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one

5-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one (PubChem CID 164676463) has the molecular formula C14H13F3O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is 5-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one
PubChem CID164676463
Molecular FormulaC14H13F3O2
Molecular Weight270.25 g/mol
Exact Mass270.09
IUPAC Name5-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one
SMILESC=C[C@@](CO)(c1ccc2c(c1)CCC2=O)C(F)(F)F
InChIInChI=1S/C14H13F3O2/c1-2-13(8-18,14(15,16)17)10-4-5-11-9(7-10)3-6-12(11)19/h2,4-5,7,18H,1,3,6,8H2/t13-/m1/s1
InChIKeyJEMQFAPHINUSHR-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 5-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one?
The IUPAC name of 5-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one (CID 164676463) is 5-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one is C=C[C@@](CO)(c1ccc2c(c1)CCC2=O)C(F)(F)F.
What is the InChIKey of 5-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one?
The InChIKey is JEMQFAPHINUSHR-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H13F3O2/c1-2-13(8-18,14(15,16)17)10-4-5-11-9(7-10)3-6-12(11)19/h2,4-5,7,18H,1,3,6,8H2/t13-/m1/s1.
What are the key properties of 5-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one?
5-[(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 5-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 164676463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).