tert-butyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate

C13H14FNO4 — CID 66905416

IUPACtert-butyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H14FNO4/c1-13(2,3)19-12(16)7-5-9-4-6-11(15(17)18)10(14)8-9/h4-8H,1-3H3/b7-5+
InChIKeyCWTYGHMVIOMIEI-FNORWQNLSA-N
MW267.26 g/mol
LogP3.09
Rot. Bonds3

About tert-butyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate

tert-butyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate (PubChem CID 66905416) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is tert-butyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate
PubChem CID66905416
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Nametert-butyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H14FNO4/c1-13(2,3)19-12(16)7-5-9-4-6-11(15(17)18)10(14)8-9/h4-8H,1-3H3/b7-5+
InChIKeyCWTYGHMVIOMIEI-FNORWQNLSA-N
XLogP3.09
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 76657442
tert-butyl (E)-3-(3-bromo-4-fluorophenyl)prop-2-enoate
CID 129491127
tert-butyl (E)-3-[3-[methyl(methylsulfonyl)amino]-4-nitrophenyl]prop-2-enoate
CID 166794224
methyl 2-fluoro-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 164898754
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
N-[3-(3-fluoro-4-nitrophenyl)prop-2-enyl]acetamide
CID 169465865
4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]aniline
CID 59085127
tert-butyl 3-(4-formylphenyl)prop-2-enoate
CID 54147604
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate
CID 134310694

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate (CID 66905416) is tert-butyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of tert-butyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate?
The InChIKey is CWTYGHMVIOMIEI-FNORWQNLSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-13(2,3)19-12(16)7-5-9-4-6-11(15(17)18)10(14)8-9/h4-8H,1-3H3/b7-5+.
What are the key properties of tert-butyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate?
tert-butyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate has a molecular weight of 267.26 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 66905416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).