(1-ethyl-5,6-difluoro-2,3-dihydroinden-1-yl) 2-methylprop-2-enoate

C15H16F2O2 — CID 89475114

IUPAC(1-ethyl-5,6-difluoro-2,3-dihydroinden-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)CCc2cc(F)c(F)cc21
InChIInChI=1S/C15H16F2O2/c1-4-15(19-14(18)9(2)3)6-5-10-7-12(16)13(17)8-11(10)15/h7-8H,2,4-6H2,1,3H3
InChIKeyDMCFBIMYYVYZJZ-UHFFFAOYSA-N
MW266.29 g/mol
LogP3.64
Rot. Bonds3

About (1-ethyl-5,6-difluoro-2,3-dihydroinden-1-yl) 2-methylprop-2-enoate

(1-ethyl-5,6-difluoro-2,3-dihydroinden-1-yl) 2-methylprop-2-enoate (PubChem CID 89475114) has the molecular formula C15H16F2O2 and a molecular weight of 266.29 g/mol. Its IUPAC name is (1-ethyl-5,6-difluoro-2,3-dihydroinden-1-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-ethyl-5,6-difluoro-2,3-dihydroinden-1-yl) 2-methylprop-2-enoate
PubChem CID89475114
Molecular FormulaC15H16F2O2
Molecular Weight266.29 g/mol
Exact Mass266.11
IUPAC Name(1-ethyl-5,6-difluoro-2,3-dihydroinden-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)CCc2cc(F)c(F)cc21
InChIInChI=1S/C15H16F2O2/c1-4-15(19-14(18)9(2)3)6-5-10-7-12(16)13(17)8-11(10)15/h7-8H,2,4-6H2,1,3H3
InChIKeyDMCFBIMYYVYZJZ-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 53.64
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 (1-ethyl-5,6-difluoro-2,3-dihydroinden-1-yl) 2-methylprop-2-enoate?
The IUPAC name of (1-ethyl-5,6-difluoro-2,3-dihydroinden-1-yl) 2-methylprop-2-enoate (CID 89475114) is (1-ethyl-5,6-difluoro-2,3-dihydroinden-1-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (1-ethyl-5,6-difluoro-2,3-dihydroinden-1-yl) 2-methylprop-2-enoate?
The canonical SMILES for (1-ethyl-5,6-difluoro-2,3-dihydroinden-1-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CC)CCc2cc(F)c(F)cc21.
What is the InChIKey of (1-ethyl-5,6-difluoro-2,3-dihydroinden-1-yl) 2-methylprop-2-enoate?
The InChIKey is DMCFBIMYYVYZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2O2/c1-4-15(19-14(18)9(2)3)6-5-10-7-12(16)13(17)8-11(10)15/h7-8H,2,4-6H2,1,3H3.
What are the key properties of (1-ethyl-5,6-difluoro-2,3-dihydroinden-1-yl) 2-methylprop-2-enoate?
(1-ethyl-5,6-difluoro-2,3-dihydroinden-1-yl) 2-methylprop-2-enoate has a molecular weight of 266.29 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-5,6-difluoro-2,3-dihydroinden-1-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 89475114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).