ethyl 3-[3-(difluoromethoxy)anilino]but-2-enoate

C13H15F2NO3 — CID 3279550

IUPACethyl 3-[3-(difluoromethoxy)anilino]but-2-enoate
SMILESCCOC(=O)C=C(C)Nc1cccc(OC(F)F)c1
InChIInChI=1S/C13H15F2NO3/c1-3-18-12(17)7-9(2)16-10-5-4-6-11(8-10)19-13(14)15/h4-8,13,16H,3H2,1-2H3
InChIKeyVHKCINHEQOVXCF-UHFFFAOYSA-N
MW271.26 g/mol
LogP3.17
Rot. Bonds6

About ethyl 3-[3-(difluoromethoxy)anilino]but-2-enoate

ethyl 3-[3-(difluoromethoxy)anilino]but-2-enoate (PubChem CID 3279550) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is ethyl 3-[3-(difluoromethoxy)anilino]but-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3-(difluoromethoxy)anilino]but-2-enoate
PubChem CID3279550
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Nameethyl 3-[3-(difluoromethoxy)anilino]but-2-enoate
SMILESCCOC(=O)C=C(C)Nc1cccc(OC(F)F)c1
InChIInChI=1S/C13H15F2NO3/c1-3-18-12(17)7-9(2)16-10-5-4-6-11(8-10)19-13(14)15/h4-8,13,16H,3H2,1-2H3
InChIKeyVHKCINHEQOVXCF-UHFFFAOYSA-N
XLogP3.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[3-(difluoromethoxy)phenyl]carbamate
CID 61062462
ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate
CID 5379118
(2S,3S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylpentanamide
CID 61179102
ethyl (Z)-3-(4-methoxyanilino)but-2-enoate
CID 5394780
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]propanamide
CID 61146338
diethyl 2-[[3-(difluoromethoxy)anilino]methylidene]propanedioate;molecular hydrogen
CID 161434881
ethyl (E)-3-(3,4-dimethoxyanilino)but-2-enoate
CID 14383551
ethyl 3-[4-(ethoxycarbonylamino)anilino]but-2-enoate
CID 70457432
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]propanamide;hydrochloride
CID 119280792
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylbutanamide
CID 61178920
[3-(difluoromethoxy)phenyl]thiourea
CID 51000160
3-amino-N-[3-(difluoromethoxy)phenyl]-2-methoxypropanamide
CID 114144924

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(difluoromethoxy)anilino]but-2-enoate?
The IUPAC name of ethyl 3-[3-(difluoromethoxy)anilino]but-2-enoate (CID 3279550) is ethyl 3-[3-(difluoromethoxy)anilino]but-2-enoate.
What is the SMILES notation for ethyl 3-[3-(difluoromethoxy)anilino]but-2-enoate?
The canonical SMILES for ethyl 3-[3-(difluoromethoxy)anilino]but-2-enoate is CCOC(=O)C=C(C)Nc1cccc(OC(F)F)c1.
What is the InChIKey of ethyl 3-[3-(difluoromethoxy)anilino]but-2-enoate?
The InChIKey is VHKCINHEQOVXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-3-18-12(17)7-9(2)16-10-5-4-6-11(8-10)19-13(14)15/h4-8,13,16H,3H2,1-2H3.
What are the key properties of ethyl 3-[3-(difluoromethoxy)anilino]but-2-enoate?
ethyl 3-[3-(difluoromethoxy)anilino]but-2-enoate has a molecular weight of 271.26 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(difluoromethoxy)anilino]but-2-enoate is sourced from PubChem (CID 3279550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).