(3R)-3-(1,3-dioxoinden-2-yl)-4-fluorobutanal

C13H11FO3 — CID 59781122

IUPAC(3R)-3-(1,3-dioxoinden-2-yl)-4-fluorobutanal
SMILESO=CC[C@@H](CF)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11FO3/c14-7-8(5-6-15)11-12(16)9-3-1-2-4-10(9)13(11)17/h1-4,6,8,11H,5,7H2/t8-/m0/s1
InChIKeyVWFRLORLTGDSQA-QMMMGPOBSA-N
MW234.23 g/mol
LogP1.86
Rot. Bonds4

About (3R)-3-(1,3-dioxoinden-2-yl)-4-fluorobutanal

(3R)-3-(1,3-dioxoinden-2-yl)-4-fluorobutanal (PubChem CID 59781122) has the molecular formula C13H11FO3 and a molecular weight of 234.23 g/mol. Its IUPAC name is (3R)-3-(1,3-dioxoinden-2-yl)-4-fluorobutanal.

Molecular Properties

Compound Name(3R)-3-(1,3-dioxoinden-2-yl)-4-fluorobutanal
PubChem CID59781122
Molecular FormulaC13H11FO3
Molecular Weight234.23 g/mol
Exact Mass234.07
IUPAC Name(3R)-3-(1,3-dioxoinden-2-yl)-4-fluorobutanal
SMILESO=CC[C@@H](CF)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11FO3/c14-7-8(5-6-15)11-12(16)9-3-1-2-4-10(9)13(11)17/h1-4,6,8,11H,5,7H2/t8-/m0/s1
InChIKeyVWFRLORLTGDSQA-QMMMGPOBSA-N
XLogP1.86
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,3-dioxoinden-2-yl)-4-fluorobutanal?
The IUPAC name of (3R)-3-(1,3-dioxoinden-2-yl)-4-fluorobutanal (CID 59781122) is (3R)-3-(1,3-dioxoinden-2-yl)-4-fluorobutanal.
What is the SMILES notation for (3R)-3-(1,3-dioxoinden-2-yl)-4-fluorobutanal?
The canonical SMILES for (3R)-3-(1,3-dioxoinden-2-yl)-4-fluorobutanal is O=CC[C@@H](CF)C1C(=O)c2ccccc2C1=O.
What is the InChIKey of (3R)-3-(1,3-dioxoinden-2-yl)-4-fluorobutanal?
The InChIKey is VWFRLORLTGDSQA-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H11FO3/c14-7-8(5-6-15)11-12(16)9-3-1-2-4-10(9)13(11)17/h1-4,6,8,11H,5,7H2/t8-/m0/s1.
What are the key properties of (3R)-3-(1,3-dioxoinden-2-yl)-4-fluorobutanal?
(3R)-3-(1,3-dioxoinden-2-yl)-4-fluorobutanal has a molecular weight of 234.23 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,3-dioxoinden-2-yl)-4-fluorobutanal is sourced from PubChem (CID 59781122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).