tert-butyl (E)-4-fluoro-4-phenylbut-2-enoate

C14H17FO2 — CID 135066206

IUPACtert-butyl (E)-4-fluoro-4-phenylbut-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C(F)c1ccccc1
InChIInChI=1S/C14H17FO2/c1-14(2,3)17-13(16)10-9-12(15)11-7-5-4-6-8-11/h4-10,12H,1-3H3/b10-9+
InChIKeyUNCBAMHCCNSZIJ-MDZDMXLPSA-N
MW236.29 g/mol
LogP3.60
Rot. Bonds3

About tert-butyl (E)-4-fluoro-4-phenylbut-2-enoate

tert-butyl (E)-4-fluoro-4-phenylbut-2-enoate (PubChem CID 135066206) has the molecular formula C14H17FO2 and a molecular weight of 236.29 g/mol. Its IUPAC name is tert-butyl (E)-4-fluoro-4-phenylbut-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-4-fluoro-4-phenylbut-2-enoate
PubChem CID135066206
Molecular FormulaC14H17FO2
Molecular Weight236.29 g/mol
Exact Mass236.12
IUPAC Nametert-butyl (E)-4-fluoro-4-phenylbut-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C(F)c1ccccc1
InChIInChI=1S/C14H17FO2/c1-14(2,3)17-13(16)10-9-12(15)11-7-5-4-6-8-11/h4-10,12H,1-3H3/b10-9+
InChIKeyUNCBAMHCCNSZIJ-MDZDMXLPSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 53.60
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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Related Compounds

tert-butyl (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-2-enoate
CID 102465462
tert-butyl (E,4R,5R)-4,5-dihydroxyhex-2-enoate
CID 102465329
[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-triphenylphosphanium bromide
CID 172710596
tert-butyl (E)-3-(2-propan-2-ylsulfanylphenyl)prop-2-enoate
CID 58788884
tert-butyl (E)-5-phenylpent-2-en-4-ynoate
CID 102425562
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl 4-(benzylcarbamoyloxy)pent-2-enoate
CID 75145950
tert-butyl (E)-3-[(1S,3S)-3-hydroxy-4-methyl-1-phenylpentoxy]prop-2-enoate
CID 101084653
tert-butyl (E)-4-[benzyl(hydroxy)amino]-6-methylhept-2-enoate
CID 101103473
tert-butyl (Z)-3-tritylsulfanylprop-2-enoate
CID 5377061
2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid
CID 71623527
tert-butyl (3S)-4-oxo-3-phenylbutanoate
CID 165121865

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-4-fluoro-4-phenylbut-2-enoate?
The IUPAC name of tert-butyl (E)-4-fluoro-4-phenylbut-2-enoate (CID 135066206) is tert-butyl (E)-4-fluoro-4-phenylbut-2-enoate.
What is the SMILES notation for tert-butyl (E)-4-fluoro-4-phenylbut-2-enoate?
The canonical SMILES for tert-butyl (E)-4-fluoro-4-phenylbut-2-enoate is CC(C)(C)OC(=O)/C=C/C(F)c1ccccc1.
What is the InChIKey of tert-butyl (E)-4-fluoro-4-phenylbut-2-enoate?
The InChIKey is UNCBAMHCCNSZIJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H17FO2/c1-14(2,3)17-13(16)10-9-12(15)11-7-5-4-6-8-11/h4-10,12H,1-3H3/b10-9+.
What are the key properties of tert-butyl (E)-4-fluoro-4-phenylbut-2-enoate?
tert-butyl (E)-4-fluoro-4-phenylbut-2-enoate has a molecular weight of 236.29 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-4-fluoro-4-phenylbut-2-enoate is sourced from PubChem (CID 135066206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).