methyl 4-(3-bromophenyl)-4,4-difluorobut-2-ynoate

C11H7BrF2O2 — CID 139592618

IUPACmethyl 4-(3-bromophenyl)-4,4-difluorobut-2-ynoate
SMILESCOC(=O)C#CC(F)(F)c1cccc(Br)c1
InChIInChI=1S/C11H7BrF2O2/c1-16-10(15)5-6-11(13,14)8-3-2-4-9(12)7-8/h2-4,7H,1H3
InChIKeyHPRLHYYWKFLSEB-UHFFFAOYSA-N
MW289.08 g/mol
LogP2.72
Rot. Bonds1

About methyl 4-(3-bromophenyl)-4,4-difluorobut-2-ynoate

methyl 4-(3-bromophenyl)-4,4-difluorobut-2-ynoate (PubChem CID 139592618) has the molecular formula C11H7BrF2O2 and a molecular weight of 289.08 g/mol. Its IUPAC name is methyl 4-(3-bromophenyl)-4,4-difluorobut-2-ynoate.

Molecular Properties

Compound Namemethyl 4-(3-bromophenyl)-4,4-difluorobut-2-ynoate
PubChem CID139592618
Molecular FormulaC11H7BrF2O2
Molecular Weight289.08 g/mol
Exact Mass287.96
IUPAC Namemethyl 4-(3-bromophenyl)-4,4-difluorobut-2-ynoate
SMILESCOC(=O)C#CC(F)(F)c1cccc(Br)c1
InChIInChI=1S/C11H7BrF2O2/c1-16-10(15)5-6-11(13,14)8-3-2-4-9(12)7-8/h2-4,7H,1H3
InChIKeyHPRLHYYWKFLSEB-UHFFFAOYSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.08
LogP ≤ 52.72
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 methyl 4-(3-bromophenyl)-4,4-difluorobut-2-ynoate?
The IUPAC name of methyl 4-(3-bromophenyl)-4,4-difluorobut-2-ynoate (CID 139592618) is methyl 4-(3-bromophenyl)-4,4-difluorobut-2-ynoate.
What is the SMILES notation for methyl 4-(3-bromophenyl)-4,4-difluorobut-2-ynoate?
The canonical SMILES for methyl 4-(3-bromophenyl)-4,4-difluorobut-2-ynoate is COC(=O)C#CC(F)(F)c1cccc(Br)c1.
What is the InChIKey of methyl 4-(3-bromophenyl)-4,4-difluorobut-2-ynoate?
The InChIKey is HPRLHYYWKFLSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF2O2/c1-16-10(15)5-6-11(13,14)8-3-2-4-9(12)7-8/h2-4,7H,1H3.
What are the key properties of methyl 4-(3-bromophenyl)-4,4-difluorobut-2-ynoate?
methyl 4-(3-bromophenyl)-4,4-difluorobut-2-ynoate has a molecular weight of 289.08 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromophenyl)-4,4-difluorobut-2-ynoate is sourced from PubChem (CID 139592618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).