ethyl 4-(2-bromo-4,6-difluorophenyl)but-3-ynoate

C12H9BrF2O2 — CID 170472348

IUPACethyl 4-(2-bromo-4,6-difluorophenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1c(F)cc(F)cc1Br
InChIInChI=1S/C12H9BrF2O2/c1-2-17-12(16)5-3-4-9-10(13)6-8(14)7-11(9)15/h6-7H,2,5H2,1H3
InChIKeyXUEIHKWIOQYDMZ-UHFFFAOYSA-N
MW303.10 g/mol
LogP3.03
Rot. Bonds2

About ethyl 4-(2-bromo-4,6-difluorophenyl)but-3-ynoate

ethyl 4-(2-bromo-4,6-difluorophenyl)but-3-ynoate (PubChem CID 170472348) has the molecular formula C12H9BrF2O2 and a molecular weight of 303.10 g/mol. Its IUPAC name is ethyl 4-(2-bromo-4,6-difluorophenyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(2-bromo-4,6-difluorophenyl)but-3-ynoate
PubChem CID170472348
Molecular FormulaC12H9BrF2O2
Molecular Weight303.10 g/mol
Exact Mass301.98
IUPAC Nameethyl 4-(2-bromo-4,6-difluorophenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1c(F)cc(F)cc1Br
InChIInChI=1S/C12H9BrF2O2/c1-2-17-12(16)5-3-4-9-10(13)6-8(14)7-11(9)15/h6-7H,2,5H2,1H3
InChIKeyXUEIHKWIOQYDMZ-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.10
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2,3,5,6-tetrafluorophenyl)but-3-ynoate
CID 170471488
ethyl 4-(2-fluoro-4-methylphenyl)but-3-ynoate
CID 170470772
ethyl 4-(3-cyano-5-fluorophenyl)but-3-ynoate
CID 170471265
ethyl 4-(2-bromo-5-chlorophenyl)but-3-ynoate
CID 170472311
ethyl 4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynoate
CID 170471303
ethyl 4-(2-cyano-4,5-difluorophenyl)but-3-ynoate
CID 170471655
ethyl 4-(2-fluorophenyl)but-3-ynoate
CID 170470652
ethyl 4-[2-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170471758
ethyl 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170472079
ethyl 4-(3,4-difluoro-2-methylphenyl)but-3-ynoate
CID 170471084
ethyl 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ynoate
CID 170472261
ethyl 4-[4-(difluoromethyl)-3-fluorophenyl]but-3-ynoate
CID 170471481

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromo-4,6-difluorophenyl)but-3-ynoate?
The IUPAC name of ethyl 4-(2-bromo-4,6-difluorophenyl)but-3-ynoate (CID 170472348) is ethyl 4-(2-bromo-4,6-difluorophenyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(2-bromo-4,6-difluorophenyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(2-bromo-4,6-difluorophenyl)but-3-ynoate is CCOC(=O)CC#Cc1c(F)cc(F)cc1Br.
What is the InChIKey of ethyl 4-(2-bromo-4,6-difluorophenyl)but-3-ynoate?
The InChIKey is XUEIHKWIOQYDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2O2/c1-2-17-12(16)5-3-4-9-10(13)6-8(14)7-11(9)15/h6-7H,2,5H2,1H3.
What are the key properties of ethyl 4-(2-bromo-4,6-difluorophenyl)but-3-ynoate?
ethyl 4-(2-bromo-4,6-difluorophenyl)but-3-ynoate has a molecular weight of 303.10 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromo-4,6-difluorophenyl)but-3-ynoate is sourced from PubChem (CID 170472348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).