ethyl (Z)-4,4,4-trifluoro-2-nitrobut-2-enoate

C6H6F3NO4 — CID 133064040

IUPACethyl (Z)-4,4,4-trifluoro-2-nitrobut-2-enoate
SMILESCCOC(=O)/C(=C/C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C6H6F3NO4/c1-2-14-5(11)4(10(12)13)3-6(7,8)9/h3H,2H2,1H3/b4-3-
InChIKeyAEKQCWKISTWWPL-ARJAWSKDSA-N
MW213.11 g/mol
LogP1.27
Rot. Bonds3

About ethyl (Z)-4,4,4-trifluoro-2-nitrobut-2-enoate

ethyl (Z)-4,4,4-trifluoro-2-nitrobut-2-enoate (PubChem CID 133064040) has the molecular formula C6H6F3NO4 and a molecular weight of 213.11 g/mol. Its IUPAC name is ethyl (Z)-4,4,4-trifluoro-2-nitrobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4,4,4-trifluoro-2-nitrobut-2-enoate
PubChem CID133064040
Molecular FormulaC6H6F3NO4
Molecular Weight213.11 g/mol
Exact Mass213.02
IUPAC Nameethyl (Z)-4,4,4-trifluoro-2-nitrobut-2-enoate
SMILESCCOC(=O)/C(=C/C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C6H6F3NO4/c1-2-14-5(11)4(10(12)13)3-6(7,8)9/h3H,2H2,1H3/b4-3-
InChIKeyAEKQCWKISTWWPL-ARJAWSKDSA-N
XLogP1.27
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.11
LogP ≤ 51.27
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

Ethyl 4,4,4-trifluoro-2-nitrobut-2-enoate
CID 133064387
Ethyl alpha-nitroacrylate
CID 12164490
Methyl alpha-nitrocrotonate
CID 12572507
ethyl (Z)-4,4-difluoro-2-nitrobut-2-enoate
CID 88562327
Methyl a-nitrocrotonate
CID 23262612
1-Nitro-2-trichloromethyl-(ethoxycarbonyl)ethene
CID 129768388
ethyl (Z)-2-nitrobut-2-enoate
CID 13410362
4-nitro-2H-furan-5-one
CID 53985607
Methyl 2-nitrobut-2-enoate
CID 74038157
ethyl (E)-2-nitrobut-2-enoate
CID 89410428
Ethyl 2-nitrobut-2-enoate
CID 131876257
Ethyl 2-nitropent-2-enoate
CID 159721678

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4,4,4-trifluoro-2-nitrobut-2-enoate?
The IUPAC name of ethyl (Z)-4,4,4-trifluoro-2-nitrobut-2-enoate (CID 133064040) is ethyl (Z)-4,4,4-trifluoro-2-nitrobut-2-enoate.
What is the SMILES notation for ethyl (Z)-4,4,4-trifluoro-2-nitrobut-2-enoate?
The canonical SMILES for ethyl (Z)-4,4,4-trifluoro-2-nitrobut-2-enoate is CCOC(=O)/C(=C/C(F)(F)F)[N+](=O)[O-].
What is the InChIKey of ethyl (Z)-4,4,4-trifluoro-2-nitrobut-2-enoate?
The InChIKey is AEKQCWKISTWWPL-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H6F3NO4/c1-2-14-5(11)4(10(12)13)3-6(7,8)9/h3H,2H2,1H3/b4-3-.
What are the key properties of ethyl (Z)-4,4,4-trifluoro-2-nitrobut-2-enoate?
ethyl (Z)-4,4,4-trifluoro-2-nitrobut-2-enoate has a molecular weight of 213.11 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4,4,4-trifluoro-2-nitrobut-2-enoate is sourced from PubChem (CID 133064040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).