tert-butyl 5-ethynyl-2-(trifluoromethoxy)benzoate

C14H13F3O3 — CID 171393414

IUPACtert-butyl 5-ethynyl-2-(trifluoromethoxy)benzoate
SMILESC#Cc1ccc(OC(F)(F)F)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H13F3O3/c1-5-9-6-7-11(19-14(15,16)17)10(8-9)12(18)20-13(2,3)4/h1,6-8H,2-4H3
InChIKeyMXXZTSSHZFTXFU-UHFFFAOYSA-N
MW286.25 g/mol
LogP3.52
Rot. Bonds2

About tert-butyl 5-ethynyl-2-(trifluoromethoxy)benzoate

tert-butyl 5-ethynyl-2-(trifluoromethoxy)benzoate (PubChem CID 171393414) has the molecular formula C14H13F3O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is tert-butyl 5-ethynyl-2-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nametert-butyl 5-ethynyl-2-(trifluoromethoxy)benzoate
PubChem CID171393414
Molecular FormulaC14H13F3O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC Nametert-butyl 5-ethynyl-2-(trifluoromethoxy)benzoate
SMILESC#Cc1ccc(OC(F)(F)F)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H13F3O3/c1-5-9-6-7-11(19-14(15,16)17)10(8-9)12(18)20-13(2,3)4/h1,6-8H,2-4H3
InChIKeyMXXZTSSHZFTXFU-UHFFFAOYSA-N
XLogP3.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-ethynyl-2-methylbenzoate
CID 86730029
tert-butyl 2-amino-3-fluoro-4-(trifluoromethoxy)benzoate
CID 167735414
tert-butyl 3-ethynylbenzoate
CID 71743555
tert-butyl 5-cyano-2-iodobenzoate
CID 57468510
tert-butyl 2-ethenoxy-5-fluorobenzoate
CID 171935000
2-cyclopropyl-4-ethynyl-1-(trifluoromethoxy)benzene
CID 170994931
4-ethynyl-1-methoxy-2-[4-(trifluoromethoxy)phenyl]benzene
CID 172879728
(E)-1-[2,5-bis(trifluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 87841560
methyl 2-chloro-5-ethynylbenzoate
CID 86595910
methyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 170998929
4-ethynyl-2-(2-fluorophenyl)-1-(trifluoromethoxy)benzene
CID 172879669
tert-butyl N-[(4-ethynyl-2-methylphenyl)methyl]carbamate
CID 166459968

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-ethynyl-2-(trifluoromethoxy)benzoate?
The IUPAC name of tert-butyl 5-ethynyl-2-(trifluoromethoxy)benzoate (CID 171393414) is tert-butyl 5-ethynyl-2-(trifluoromethoxy)benzoate.
What is the SMILES notation for tert-butyl 5-ethynyl-2-(trifluoromethoxy)benzoate?
The canonical SMILES for tert-butyl 5-ethynyl-2-(trifluoromethoxy)benzoate is C#Cc1ccc(OC(F)(F)F)c(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 5-ethynyl-2-(trifluoromethoxy)benzoate?
The InChIKey is MXXZTSSHZFTXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O3/c1-5-9-6-7-11(19-14(15,16)17)10(8-9)12(18)20-13(2,3)4/h1,6-8H,2-4H3.
What are the key properties of tert-butyl 5-ethynyl-2-(trifluoromethoxy)benzoate?
tert-butyl 5-ethynyl-2-(trifluoromethoxy)benzoate has a molecular weight of 286.25 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-ethynyl-2-(trifluoromethoxy)benzoate is sourced from PubChem (CID 171393414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).