(4-fluoro-1-methyl-2,3-dihydroinden-1-yl) prop-2-enoate

C13H13FO2 — CID 89475100

IUPAC(4-fluoro-1-methyl-2,3-dihydroinden-1-yl) prop-2-enoate
SMILESC=CC(=O)OC1(C)CCc2c(F)cccc21
InChIInChI=1S/C13H13FO2/c1-3-12(15)16-13(2)8-7-9-10(13)5-4-6-11(9)14/h3-6H,1,7-8H2,2H3
InChIKeyHBIYWELBQKEKQD-UHFFFAOYSA-N
MW220.24 g/mol
LogP2.72
Rot. Bonds2

About (4-fluoro-1-methyl-2,3-dihydroinden-1-yl) prop-2-enoate

(4-fluoro-1-methyl-2,3-dihydroinden-1-yl) prop-2-enoate (PubChem CID 89475100) has the molecular formula C13H13FO2 and a molecular weight of 220.24 g/mol. Its IUPAC name is (4-fluoro-1-methyl-2,3-dihydroinden-1-yl) prop-2-enoate.

Molecular Properties

Compound Name(4-fluoro-1-methyl-2,3-dihydroinden-1-yl) prop-2-enoate
PubChem CID89475100
Molecular FormulaC13H13FO2
Molecular Weight220.24 g/mol
Exact Mass220.09
IUPAC Name(4-fluoro-1-methyl-2,3-dihydroinden-1-yl) prop-2-enoate
SMILESC=CC(=O)OC1(C)CCc2c(F)cccc21
InChIInChI=1S/C13H13FO2/c1-3-12(15)16-13(2)8-7-9-10(13)5-4-6-11(9)14/h3-6H,1,7-8H2,2H3
InChIKeyHBIYWELBQKEKQD-UHFFFAOYSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4-fluoro-1-methyl-2,3-dihydroinden-1-yl) prop-2-enoate?
The IUPAC name of (4-fluoro-1-methyl-2,3-dihydroinden-1-yl) prop-2-enoate (CID 89475100) is (4-fluoro-1-methyl-2,3-dihydroinden-1-yl) prop-2-enoate.
What is the SMILES notation for (4-fluoro-1-methyl-2,3-dihydroinden-1-yl) prop-2-enoate?
The canonical SMILES for (4-fluoro-1-methyl-2,3-dihydroinden-1-yl) prop-2-enoate is C=CC(=O)OC1(C)CCc2c(F)cccc21.
What is the InChIKey of (4-fluoro-1-methyl-2,3-dihydroinden-1-yl) prop-2-enoate?
The InChIKey is HBIYWELBQKEKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO2/c1-3-12(15)16-13(2)8-7-9-10(13)5-4-6-11(9)14/h3-6H,1,7-8H2,2H3.
What are the key properties of (4-fluoro-1-methyl-2,3-dihydroinden-1-yl) prop-2-enoate?
(4-fluoro-1-methyl-2,3-dihydroinden-1-yl) prop-2-enoate has a molecular weight of 220.24 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-1-methyl-2,3-dihydroinden-1-yl) prop-2-enoate is sourced from PubChem (CID 89475100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).