ethyl (Z)-4-bromo-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate

C12H10BrF3O2 — CID 125477866

IUPACethyl (Z)-4-bromo-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate
SMILESCCOC(=O)C(F)(F)/C=C(\Br)c1ccc(F)cc1
InChIInChI=1S/C12H10BrF3O2/c1-2-18-11(17)12(15,16)7-10(13)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3/b10-7-
InChIKeyVYBMAQWBDHIUPZ-YFHOEESVSA-N
MW323.11 g/mol
LogP3.76
Rot. Bonds4

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

ethyl (Z)-4-bromo-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate (PubChem CID 125477866) has the molecular formula C12H10BrF3O2 and a molecular weight of 323.11 g/mol. Its IUPAC name is ethyl (Z)-4-bromo-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-bromo-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate
PubChem CID125477866
Molecular FormulaC12H10BrF3O2
Molecular Weight323.11 g/mol
Exact Mass321.98
IUPAC Nameethyl (Z)-4-bromo-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate
SMILESCCOC(=O)C(F)(F)/C=C(\Br)c1ccc(F)cc1
InChIInChI=1S/C12H10BrF3O2/c1-2-18-11(17)12(15,16)7-10(13)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3/b10-7-
InChIKeyVYBMAQWBDHIUPZ-YFHOEESVSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.11
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate
CID 171482605
ethyl (4S)-2,2-difluoro-4,5-bis(4-fluorophenyl)-5-oxopentanoate
CID 122395328
diethyl (E)-4,4-difluoro-2-phenylpent-2-enedioate
CID 162408755
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propanoate
CID 13384233
diethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate
CID 103973170
ethyl 2-bromo-3-(4-fluorophenyl)prop-2-enoate
CID 73413130
ethyl (E)-2,2-difluoro-4-(4-methylphenyl)but-3-enoate
CID 132937364
ethyl 3-(4-fluorophenyl)-2-hydroxybut-3-enoate
CID 121013432
ethyl 2-(benzylamino)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate
CID 56696656
ethyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,2,4-triazol-4-ylamino)propanoate
CID 3581473
ethyl (E)-4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobut-2-enoate
CID 88774031

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-bromo-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate?
The IUPAC name of ethyl (Z)-4-bromo-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate (CID 125477866) is ethyl (Z)-4-bromo-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate.
What is the SMILES notation for ethyl (Z)-4-bromo-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate?
The canonical SMILES for ethyl (Z)-4-bromo-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate is CCOC(=O)C(F)(F)/C=C(\Br)c1ccc(F)cc1.
What is the InChIKey of ethyl (Z)-4-bromo-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate?
The InChIKey is VYBMAQWBDHIUPZ-YFHOEESVSA-N. The full InChI is InChI=1S/C12H10BrF3O2/c1-2-18-11(17)12(15,16)7-10(13)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3/b10-7-.
What are the key properties of ethyl (Z)-4-bromo-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate?
ethyl (Z)-4-bromo-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate has a molecular weight of 323.11 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-bromo-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate is sourced from PubChem (CID 125477866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).