ethyl 4-(6-amino-2,3-difluorophenyl)but-3-enoate

C12H13F2NO2 — CID 170796183

IUPACethyl 4-(6-amino-2,3-difluorophenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1c(N)ccc(F)c1F
InChIInChI=1S/C12H13F2NO2/c1-2-17-11(16)5-3-4-8-10(15)7-6-9(13)12(8)14/h3-4,6-7H,2,5,15H2,1H3
InChIKeyDGWPVSGGKBHANJ-UHFFFAOYSA-N
MW241.24 g/mol
LogP2.51
Rot. Bonds4

About ethyl 4-(6-amino-2,3-difluorophenyl)but-3-enoate

ethyl 4-(6-amino-2,3-difluorophenyl)but-3-enoate (PubChem CID 170796183) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is ethyl 4-(6-amino-2,3-difluorophenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(6-amino-2,3-difluorophenyl)but-3-enoate
PubChem CID170796183
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Nameethyl 4-(6-amino-2,3-difluorophenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1c(N)ccc(F)c1F
InChIInChI=1S/C12H13F2NO2/c1-2-17-11(16)5-3-4-8-10(15)7-6-9(13)12(8)14/h3-4,6-7H,2,5,15H2,1H3
InChIKeyDGWPVSGGKBHANJ-UHFFFAOYSA-N
XLogP2.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethoxy-4-oxobut-1-enyl)-3,5-difluorobenzoic acid
CID 170796683
ethyl 4-(4-amino-2-chloro-3-pyridinyl)but-3-enoate
CID 170797194
4-(6-amino-2,3-difluorophenyl)but-3-enal
CID 170481910
ethyl 4-(4-amino-2,6-dimethylphenyl)but-3-enoate
CID 170796171
ethyl 4-(3-amino-6-methyl-2-pyridinyl)but-3-enoate
CID 170795786
tert-butyl N-[3-(6-amino-2,3-difluorophenyl)prop-2-enyl]carbamate
CID 169467550
ethyl 4-(2,4-difluorophenyl)but-3-enoate
CID 170795691
ethyl 4-(3,5-dichloro-4-fluorophenyl)but-3-enoate
CID 170795936
ethyl 2-(6-amino-2,3-difluorophenyl)sulfanylacetate
CID 62531329
ethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate
CID 170796217
ethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate
CID 169480214
ethyl 4-(2-amino-4-methylphenyl)but-3-enoate
CID 170795846

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-amino-2,3-difluorophenyl)but-3-enoate?
The IUPAC name of ethyl 4-(6-amino-2,3-difluorophenyl)but-3-enoate (CID 170796183) is ethyl 4-(6-amino-2,3-difluorophenyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(6-amino-2,3-difluorophenyl)but-3-enoate?
The canonical SMILES for ethyl 4-(6-amino-2,3-difluorophenyl)but-3-enoate is CCOC(=O)CC=Cc1c(N)ccc(F)c1F.
What is the InChIKey of ethyl 4-(6-amino-2,3-difluorophenyl)but-3-enoate?
The InChIKey is DGWPVSGGKBHANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2/c1-2-17-11(16)5-3-4-8-10(15)7-6-9(13)12(8)14/h3-4,6-7H,2,5,15H2,1H3.
What are the key properties of ethyl 4-(6-amino-2,3-difluorophenyl)but-3-enoate?
ethyl 4-(6-amino-2,3-difluorophenyl)but-3-enoate has a molecular weight of 241.24 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-amino-2,3-difluorophenyl)but-3-enoate is sourced from PubChem (CID 170796183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).