(2E)-2-(5-fluoro-2,3-dihydroinden-1-ylidene)propanoic acid

C12H11FO2 — CID 116531411

IUPAC(2E)-2-(5-fluoro-2,3-dihydroinden-1-ylidene)propanoic acid
SMILESC/C(C(=O)O)=C1/CCc2cc(F)ccc21
InChIInChI=1S/C12H11FO2/c1-7(12(14)15)10-4-2-8-6-9(13)3-5-11(8)10/h3,5-6H,2,4H2,1H3,(H,14,15)/b10-7+
InChIKeyDCMDOYZFEXHIDJ-JXMROGBWSA-N
MW206.22 g/mol
LogP2.63
Rot. Bonds1

About (2E)-2-(5-fluoro-2,3-dihydroinden-1-ylidene)propanoic acid

(2E)-2-(5-fluoro-2,3-dihydroinden-1-ylidene)propanoic acid (PubChem CID 116531411) has the molecular formula C12H11FO2 and a molecular weight of 206.22 g/mol. Its IUPAC name is (2E)-2-(5-fluoro-2,3-dihydroinden-1-ylidene)propanoic acid.

Molecular Properties

Compound Name(2E)-2-(5-fluoro-2,3-dihydroinden-1-ylidene)propanoic acid
PubChem CID116531411
Molecular FormulaC12H11FO2
Molecular Weight206.22 g/mol
Exact Mass206.07
IUPAC Name(2E)-2-(5-fluoro-2,3-dihydroinden-1-ylidene)propanoic acid
SMILESC/C(C(=O)O)=C1/CCc2cc(F)ccc21
InChIInChI=1S/C12H11FO2/c1-7(12(14)15)10-4-2-8-6-9(13)3-5-11(8)10/h3,5-6H,2,4H2,1H3,(H,14,15)/b10-7+
InChIKeyDCMDOYZFEXHIDJ-JXMROGBWSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 52.63
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 (2E)-2-(5-fluoro-2,3-dihydroinden-1-ylidene)propanoic acid?
The IUPAC name of (2E)-2-(5-fluoro-2,3-dihydroinden-1-ylidene)propanoic acid (CID 116531411) is (2E)-2-(5-fluoro-2,3-dihydroinden-1-ylidene)propanoic acid.
What is the SMILES notation for (2E)-2-(5-fluoro-2,3-dihydroinden-1-ylidene)propanoic acid?
The canonical SMILES for (2E)-2-(5-fluoro-2,3-dihydroinden-1-ylidene)propanoic acid is C/C(C(=O)O)=C1/CCc2cc(F)ccc21.
What is the InChIKey of (2E)-2-(5-fluoro-2,3-dihydroinden-1-ylidene)propanoic acid?
The InChIKey is DCMDOYZFEXHIDJ-JXMROGBWSA-N. The full InChI is InChI=1S/C12H11FO2/c1-7(12(14)15)10-4-2-8-6-9(13)3-5-11(8)10/h3,5-6H,2,4H2,1H3,(H,14,15)/b10-7+.
What are the key properties of (2E)-2-(5-fluoro-2,3-dihydroinden-1-ylidene)propanoic acid?
(2E)-2-(5-fluoro-2,3-dihydroinden-1-ylidene)propanoic acid has a molecular weight of 206.22 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(5-fluoro-2,3-dihydroinden-1-ylidene)propanoic acid is sourced from PubChem (CID 116531411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).