ethyl 4-(4-bromophenyl)-4,4-difluorobut-2-ynoate

C12H9BrF2O2 — CID 53354859

IUPACethyl 4-(4-bromophenyl)-4,4-difluorobut-2-ynoate
SMILESCCOC(=O)C#CC(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C12H9BrF2O2/c1-2-17-11(16)7-8-12(14,15)9-3-5-10(13)6-4-9/h3-6H,2H2,1H3
InChIKeyRPBDKJRXWQUTNN-UHFFFAOYSA-N
MW303.10 g/mol
LogP3.11
Rot. Bonds2

About ethyl 4-(4-bromophenyl)-4,4-difluorobut-2-ynoate

ethyl 4-(4-bromophenyl)-4,4-difluorobut-2-ynoate (PubChem CID 53354859) has the molecular formula C12H9BrF2O2 and a molecular weight of 303.10 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-4,4-difluorobut-2-ynoate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-4,4-difluorobut-2-ynoate
PubChem CID53354859
Molecular FormulaC12H9BrF2O2
Molecular Weight303.10 g/mol
Exact Mass301.98
IUPAC Nameethyl 4-(4-bromophenyl)-4,4-difluorobut-2-ynoate
SMILESCCOC(=O)C#CC(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C12H9BrF2O2/c1-2-17-11(16)7-8-12(14,15)9-3-5-10(13)6-4-9/h3-6H,2H2,1H3
InChIKeyRPBDKJRXWQUTNN-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-4,4-difluorobut-2-ynoate?
The IUPAC name of ethyl 4-(4-bromophenyl)-4,4-difluorobut-2-ynoate (CID 53354859) is ethyl 4-(4-bromophenyl)-4,4-difluorobut-2-ynoate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-4,4-difluorobut-2-ynoate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-4,4-difluorobut-2-ynoate is CCOC(=O)C#CC(F)(F)c1ccc(Br)cc1.
What is the InChIKey of ethyl 4-(4-bromophenyl)-4,4-difluorobut-2-ynoate?
The InChIKey is RPBDKJRXWQUTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2O2/c1-2-17-11(16)7-8-12(14,15)9-3-5-10(13)6-4-9/h3-6H,2H2,1H3.
What are the key properties of ethyl 4-(4-bromophenyl)-4,4-difluorobut-2-ynoate?
ethyl 4-(4-bromophenyl)-4,4-difluorobut-2-ynoate has a molecular weight of 303.10 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-4,4-difluorobut-2-ynoate is sourced from PubChem (CID 53354859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).