ethyl 3-(3-bromo-4-fluorophenyl)but-2-enoate

C12H12BrFO2 — CID 118515372

IUPACethyl 3-(3-bromo-4-fluorophenyl)but-2-enoate
SMILESCCOC(=O)C=C(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H12BrFO2/c1-3-16-12(15)6-8(2)9-4-5-11(14)10(13)7-9/h4-7H,3H2,1-2H3
InChIKeyUFVDLFRLRZEBRD-UHFFFAOYSA-N
MW287.13 g/mol
LogP3.55
Rot. Bonds3

About ethyl 3-(3-bromo-4-fluorophenyl)but-2-enoate

ethyl 3-(3-bromo-4-fluorophenyl)but-2-enoate (PubChem CID 118515372) has the molecular formula C12H12BrFO2 and a molecular weight of 287.13 g/mol. Its IUPAC name is ethyl 3-(3-bromo-4-fluorophenyl)but-2-enoate.

Molecular Properties

Compound Nameethyl 3-(3-bromo-4-fluorophenyl)but-2-enoate
PubChem CID118515372
Molecular FormulaC12H12BrFO2
Molecular Weight287.13 g/mol
Exact Mass286.00
IUPAC Nameethyl 3-(3-bromo-4-fluorophenyl)but-2-enoate
SMILESCCOC(=O)C=C(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H12BrFO2/c1-3-16-12(15)6-8(2)9-4-5-11(14)10(13)7-9/h4-7H,3H2,1-2H3
InChIKeyUFVDLFRLRZEBRD-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.13
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-bromo-4-fluorophenyl)but-2-enoic acid
CID 166092218
ethyl (E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoate
CID 22557664
ethyl (E)-3-[4-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenoxy]phenyl]but-2-enoate
CID 25156960
ethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate
CID 25156959
ethyl 3-(3,4-difluorophenyl)-3-hydroxyprop-2-enoate
CID 170923412
ethyl 4-(3-bromo-4-fluorophenyl)-2,4-dioxobutanoate
CID 62915178
ethyl 3-(1-benzothiophen-5-yl)but-2-enoate
CID 70030562
ethyl (Z)-3-pyridin-4-ylbut-2-enoate
CID 69315754
ethyl (E)-3-quinolin-6-ylbut-2-enoate
CID 18761648
ethyl 3-(3-cyanophenyl)but-2-enoate
CID 54537836
ethyl (E)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-enoate
CID 148628577
ethyl (Z)-4-bromo-3-(4-chloro-3-fluorophenyl)but-2-enoate
CID 142586511

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromo-4-fluorophenyl)but-2-enoate?
The IUPAC name of ethyl 3-(3-bromo-4-fluorophenyl)but-2-enoate (CID 118515372) is ethyl 3-(3-bromo-4-fluorophenyl)but-2-enoate.
What is the SMILES notation for ethyl 3-(3-bromo-4-fluorophenyl)but-2-enoate?
The canonical SMILES for ethyl 3-(3-bromo-4-fluorophenyl)but-2-enoate is CCOC(=O)C=C(C)c1ccc(F)c(Br)c1.
What is the InChIKey of ethyl 3-(3-bromo-4-fluorophenyl)but-2-enoate?
The InChIKey is UFVDLFRLRZEBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO2/c1-3-16-12(15)6-8(2)9-4-5-11(14)10(13)7-9/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 3-(3-bromo-4-fluorophenyl)but-2-enoate?
ethyl 3-(3-bromo-4-fluorophenyl)but-2-enoate has a molecular weight of 287.13 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromo-4-fluorophenyl)but-2-enoate is sourced from PubChem (CID 118515372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).