tert-butyl (E)-3-(3-fluorophenyl)prop-2-enoate

C13H15FO2 — CID 11345075

IUPACtert-butyl (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C13H15FO2/c1-13(2,3)16-12(15)8-7-10-5-4-6-11(14)9-10/h4-9H,1-3H3/b8-7+
InChIKeyIKDGGSOWHJECTM-BQYQJAHWSA-N
MW222.26 g/mol
LogP3.18
Rot. Bonds2

About tert-butyl (E)-3-(3-fluorophenyl)prop-2-enoate

tert-butyl (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 11345075) has the molecular formula C13H15FO2 and a molecular weight of 222.26 g/mol. Its IUPAC name is tert-butyl (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID11345075
Molecular FormulaC13H15FO2
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Nametert-butyl (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C13H15FO2/c1-13(2,3)16-12(15)8-7-10-5-4-6-11(14)9-10/h4-9H,1-3H3/b8-7+
InChIKeyIKDGGSOWHJECTM-BQYQJAHWSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 53.18
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 tert-butyl (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(3-fluorophenyl)prop-2-enoate (CID 11345075) is tert-butyl (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(3-fluorophenyl)prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1cccc(F)c1.
What is the InChIKey of tert-butyl (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is IKDGGSOWHJECTM-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H15FO2/c1-13(2,3)16-12(15)8-7-10-5-4-6-11(14)9-10/h4-9H,1-3H3/b8-7+.
What are the key properties of tert-butyl (E)-3-(3-fluorophenyl)prop-2-enoate?
tert-butyl (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 222.26 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 11345075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).