tert-butyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C14H15F3O2 — CID 11242735

IUPACtert-butyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O2/c1-13(2,3)19-12(18)9-6-10-4-7-11(8-5-10)14(15,16)17/h4-9H,1-3H3/b9-6+
InChIKeyFISLBSHZPVHANY-RMKNXTFCSA-N
MW272.27 g/mol
LogP4.06
Rot. Bonds2

About tert-butyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

tert-butyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 11242735) has the molecular formula C14H15F3O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID11242735
Molecular FormulaC14H15F3O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Nametert-butyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O2/c1-13(2,3)19-12(18)9-6-10-4-7-11(8-5-10)14(15,16)17/h4-9H,1-3H3/b9-6+
InChIKeyFISLBSHZPVHANY-RMKNXTFCSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 54.06
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-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 11242735) is tert-butyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is FISLBSHZPVHANY-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H15F3O2/c1-13(2,3)19-12(18)9-6-10-4-7-11(8-5-10)14(15,16)17/h4-9H,1-3H3/b9-6+.
What are the key properties of tert-butyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
tert-butyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 272.27 g/mol, XLogP of 4.06, 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-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 11242735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).