ethyl (E)-2,4,4,4-tetrafluoro-3-(1H-pyrrol-2-yl)but-2-enoate

C10H9F4NO2 — CID 125476498

IUPACethyl (E)-2,4,4,4-tetrafluoro-3-(1H-pyrrol-2-yl)but-2-enoate
SMILESCCOC(=O)/C(F)=C(/c1ccc[nH]1)C(F)(F)F
InChIInChI=1S/C10H9F4NO2/c1-2-17-9(16)8(11)7(10(12,13)14)6-4-3-5-15-6/h3-5,15H,2H2,1H3/b8-7+
InChIKeyBAUYQQLAIHELCQ-BQYQJAHWSA-N
MW251.18 g/mol
LogP2.82
Rot. Bonds3

About ethyl (E)-2,4,4,4-tetrafluoro-3-(1H-pyrrol-2-yl)but-2-enoate

ethyl (E)-2,4,4,4-tetrafluoro-3-(1H-pyrrol-2-yl)but-2-enoate (PubChem CID 125476498) has the molecular formula C10H9F4NO2 and a molecular weight of 251.18 g/mol. Its IUPAC name is ethyl (E)-2,4,4,4-tetrafluoro-3-(1H-pyrrol-2-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2,4,4,4-tetrafluoro-3-(1H-pyrrol-2-yl)but-2-enoate
PubChem CID125476498
Molecular FormulaC10H9F4NO2
Molecular Weight251.18 g/mol
Exact Mass251.06
IUPAC Nameethyl (E)-2,4,4,4-tetrafluoro-3-(1H-pyrrol-2-yl)but-2-enoate
SMILESCCOC(=O)/C(F)=C(/c1ccc[nH]1)C(F)(F)F
InChIInChI=1S/C10H9F4NO2/c1-2-17-9(16)8(11)7(10(12,13)14)6-4-3-5-15-6/h3-5,15H,2H2,1H3/b8-7+
InChIKeyBAUYQQLAIHELCQ-BQYQJAHWSA-N
XLogP2.82
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-fluoro-5-phenyl-3-(trifluoromethyl)pent-2-en-4-ynoate
CID 15321242
ethyl 2,2-difluoro-3-(1H-pyrrol-2-yl)propanoate
CID 165462656
ethyl (E)-2-fluoro-3-phenylbut-2-enoate
CID 12705934
ethyl 3,3,3-trifluoro-2-phenyliminopropanoate
CID 15273553
ethyl 2,3-difluorobut-2-enoate
CID 73190120
ethyl (E)-4,4,4-trifluoro-2-methyl-3-(tribromomethyl)but-2-enoate
CID 89438283
ethyl (Z)-2-methyl-3-[2-(trifluoromethyl)phenyl]but-2-enoate
CID 113420082
(2R,3R)-2,3-dibenzoyl-4-ethoxy-2,3-dihydroxy-4-oxobutanoic acid;1H-pyrrole-2-carboxylic acid
CID 158581864
2-[(Z)-3-(1H-pyrrol-2-yl)but-2-en-2-yl]-1H-pyrrole
CID 132819412
ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate;hydrochloride
CID 171240216
ethyl (2Z,4E)-2-fluoro-3-methyl-5-phenylpenta-2,4-dienoate
CID 84820398
ethyl (E)-4-(4-bromophenyl)-3-fluoro-2-methyl-4-oxobut-2-enoate
CID 44605453

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,4,4,4-tetrafluoro-3-(1H-pyrrol-2-yl)but-2-enoate?
The IUPAC name of ethyl (E)-2,4,4,4-tetrafluoro-3-(1H-pyrrol-2-yl)but-2-enoate (CID 125476498) is ethyl (E)-2,4,4,4-tetrafluoro-3-(1H-pyrrol-2-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-2,4,4,4-tetrafluoro-3-(1H-pyrrol-2-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-2,4,4,4-tetrafluoro-3-(1H-pyrrol-2-yl)but-2-enoate is CCOC(=O)/C(F)=C(/c1ccc[nH]1)C(F)(F)F.
What is the InChIKey of ethyl (E)-2,4,4,4-tetrafluoro-3-(1H-pyrrol-2-yl)but-2-enoate?
The InChIKey is BAUYQQLAIHELCQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H9F4NO2/c1-2-17-9(16)8(11)7(10(12,13)14)6-4-3-5-15-6/h3-5,15H,2H2,1H3/b8-7+.
What are the key properties of ethyl (E)-2,4,4,4-tetrafluoro-3-(1H-pyrrol-2-yl)but-2-enoate?
ethyl (E)-2,4,4,4-tetrafluoro-3-(1H-pyrrol-2-yl)but-2-enoate has a molecular weight of 251.18 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,4,4,4-tetrafluoro-3-(1H-pyrrol-2-yl)but-2-enoate is sourced from PubChem (CID 125476498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).