tert-butyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate

C14H14FNO2 — CID 122389984

IUPACtert-butyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cc(F)ccc1C#N
InChIInChI=1S/C14H14FNO2/c1-14(2,3)18-13(17)7-5-10-8-12(15)6-4-11(10)9-16/h4-8H,1-3H3/b7-5+
InChIKeyPZWUCXZYZCUYML-FNORWQNLSA-N
MW247.27 g/mol
LogP3.05
Rot. Bonds2

About tert-butyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate

tert-butyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate (PubChem CID 122389984) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is tert-butyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
PubChem CID122389984
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Nametert-butyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cc(F)ccc1C#N
InChIInChI=1S/C14H14FNO2/c1-14(2,3)18-13(17)7-5-10-8-12(15)6-4-11(10)9-16/h4-8H,1-3H3/b7-5+
InChIKeyPZWUCXZYZCUYML-FNORWQNLSA-N
XLogP3.05
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 57408075
tert-butyl (E)-3-(3-cyanonaphthalen-2-yl)prop-2-enoate
CID 122389983
methyl 3-(2-cyano-4-fluorophenyl)prop-2-enoate
CID 54125963
tert-butyl 3-(4-cyano-3-methylphenyl)prop-2-enoate
CID 68649265
tert-butyl (E)-3-(4-cyano-3-methoxyphenyl)prop-2-enoate
CID 68777112
tert-butyl 3-(4-cyanophenyl)prop-2-enoate
CID 66690910
tert-butyl (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoate
CID 67025246
tert-butyl 2-(N-acetyl-2-cyano-5-fluoroanilino)acetate
CID 19360270
tert-butyl (E)-3-(4-cyano-2,6-dimethylphenyl)prop-2-enoate
CID 58390815
2-ethenyl-4-fluorobenzonitrile
CID 59556337
S-[3-(2-cyano-5-fluorophenyl)prop-2-enyl] ethanethioate
CID 169457220
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate (CID 122389984) is tert-butyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1cc(F)ccc1C#N.
What is the InChIKey of tert-butyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate?
The InChIKey is PZWUCXZYZCUYML-FNORWQNLSA-N. The full InChI is InChI=1S/C14H14FNO2/c1-14(2,3)18-13(17)7-5-10-8-12(15)6-4-11(10)9-16/h4-8H,1-3H3/b7-5+.
What are the key properties of tert-butyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate?
tert-butyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate has a molecular weight of 247.27 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 122389984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).