tert-butyl 2-[3-(trifluoromethyl)phenyl]pent-2-enoate

C16H19F3O2 — CID 161141069

IUPACtert-butyl 2-[3-(trifluoromethyl)phenyl]pent-2-enoate
SMILESCCC=C(C(=O)OC(C)(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H19F3O2/c1-5-7-13(14(20)21-15(2,3)4)11-8-6-9-12(10-11)16(17,18)19/h6-10H,5H2,1-4H3
InChIKeyUNLIRHNFRKOLIN-UHFFFAOYSA-N
MW300.32 g/mol
LogP4.84
Rot. Bonds3

About tert-butyl 2-[3-(trifluoromethyl)phenyl]pent-2-enoate

tert-butyl 2-[3-(trifluoromethyl)phenyl]pent-2-enoate (PubChem CID 161141069) has the molecular formula C16H19F3O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is tert-butyl 2-[3-(trifluoromethyl)phenyl]pent-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[3-(trifluoromethyl)phenyl]pent-2-enoate
PubChem CID161141069
Molecular FormulaC16H19F3O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Nametert-butyl 2-[3-(trifluoromethyl)phenyl]pent-2-enoate
SMILESCCC=C(C(=O)OC(C)(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H19F3O2/c1-5-7-13(14(20)21-15(2,3)4)11-8-6-9-12(10-11)16(17,18)19/h6-10H,5H2,1-4H3
InChIKeyUNLIRHNFRKOLIN-UHFFFAOYSA-N
XLogP4.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 54.84
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 2-[3-(trifluoromethyl)phenyl]pent-2-enoate?
The IUPAC name of tert-butyl 2-[3-(trifluoromethyl)phenyl]pent-2-enoate (CID 161141069) is tert-butyl 2-[3-(trifluoromethyl)phenyl]pent-2-enoate.
What is the SMILES notation for tert-butyl 2-[3-(trifluoromethyl)phenyl]pent-2-enoate?
The canonical SMILES for tert-butyl 2-[3-(trifluoromethyl)phenyl]pent-2-enoate is CCC=C(C(=O)OC(C)(C)C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-[3-(trifluoromethyl)phenyl]pent-2-enoate?
The InChIKey is UNLIRHNFRKOLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O2/c1-5-7-13(14(20)21-15(2,3)4)11-8-6-9-12(10-11)16(17,18)19/h6-10H,5H2,1-4H3.
What are the key properties of tert-butyl 2-[3-(trifluoromethyl)phenyl]pent-2-enoate?
tert-butyl 2-[3-(trifluoromethyl)phenyl]pent-2-enoate has a molecular weight of 300.32 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(trifluoromethyl)phenyl]pent-2-enoate is sourced from PubChem (CID 161141069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).