diethyl 2-[(4-bromophenyl)methyl]-2-(fluoromethyl)propanedioate

C15H18BrFO4 — CID 164680503

IUPACdiethyl 2-[(4-bromophenyl)methyl]-2-(fluoromethyl)propanedioate
SMILESCCOC(=O)C(CF)(Cc1ccc(Br)cc1)C(=O)OCC
InChIInChI=1S/C15H18BrFO4/c1-3-20-13(18)15(10-17,14(19)21-4-2)9-11-5-7-12(16)8-6-11/h5-8H,3-4,9-10H2,1-2H3
InChIKeyYNKCIOSGMQBPFF-UHFFFAOYSA-N
MW361.21 g/mol
LogP3.07
Rot. Bonds7

About diethyl 2-[(4-bromophenyl)methyl]-2-(fluoromethyl)propanedioate

diethyl 2-[(4-bromophenyl)methyl]-2-(fluoromethyl)propanedioate (PubChem CID 164680503) has the molecular formula C15H18BrFO4 and a molecular weight of 361.21 g/mol. Its IUPAC name is diethyl 2-[(4-bromophenyl)methyl]-2-(fluoromethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-bromophenyl)methyl]-2-(fluoromethyl)propanedioate
PubChem CID164680503
Molecular FormulaC15H18BrFO4
Molecular Weight361.21 g/mol
Exact Mass360.04
IUPAC Namediethyl 2-[(4-bromophenyl)methyl]-2-(fluoromethyl)propanedioate
SMILESCCOC(=O)C(CF)(Cc1ccc(Br)cc1)C(=O)OCC
InChIInChI=1S/C15H18BrFO4/c1-3-20-13(18)15(10-17,14(19)21-4-2)9-11-5-7-12(16)8-6-11/h5-8H,3-4,9-10H2,1-2H3
InChIKeyYNKCIOSGMQBPFF-UHFFFAOYSA-N
XLogP3.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(4-bromophenyl)acetate
CID 7020609
Ethyl 2-(4-bromophenyl)-2,2-difluoroacetate
CID 46220010
Methyl 3-(4-bromophenyl)propanoate
CID 11447883
2-Benzyl-2-methyl-malonic acid diethyl ester
CID 3329123
1,3-Dimethyl 2-(4-bromophenyl)propanedioate
CID 21750597
Ethyl 2-(4-bromo-3-fluorophenyl)acetate
CID 71757032
Ethyl 4-bromo-2-fluoro-beta-oxobenzenepropanoate
CID 21265618
Ethyl 2-(4-bromophenyl)-2-fluoroacetate
CID 105514100
Diethyl 4-bromophenylmalonate
CID 10519382
Tert-butyl 3-(4-bromophenyl)propanoate
CID 10708234
3-(4-Bromophenyl)-2,2-dimethylpropanoic acid
CID 21186282
Tert-butyl 4-(4-bromophenyl)butanoate
CID 58473566

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-bromophenyl)methyl]-2-(fluoromethyl)propanedioate?
The IUPAC name of diethyl 2-[(4-bromophenyl)methyl]-2-(fluoromethyl)propanedioate (CID 164680503) is diethyl 2-[(4-bromophenyl)methyl]-2-(fluoromethyl)propanedioate.
What is the SMILES notation for diethyl 2-[(4-bromophenyl)methyl]-2-(fluoromethyl)propanedioate?
The canonical SMILES for diethyl 2-[(4-bromophenyl)methyl]-2-(fluoromethyl)propanedioate is CCOC(=O)C(CF)(Cc1ccc(Br)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-bromophenyl)methyl]-2-(fluoromethyl)propanedioate?
The InChIKey is YNKCIOSGMQBPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFO4/c1-3-20-13(18)15(10-17,14(19)21-4-2)9-11-5-7-12(16)8-6-11/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of diethyl 2-[(4-bromophenyl)methyl]-2-(fluoromethyl)propanedioate?
diethyl 2-[(4-bromophenyl)methyl]-2-(fluoromethyl)propanedioate has a molecular weight of 361.21 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-bromophenyl)methyl]-2-(fluoromethyl)propanedioate is sourced from PubChem (CID 164680503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).