dimethyl 2-bromo-4,4-difluoro-2-methylpentanedioate

C8H11BrF2O4 — CID 155658067

IUPACdimethyl 2-bromo-4,4-difluoro-2-methylpentanedioate
SMILESCOC(=O)C(F)(F)CC(C)(Br)C(=O)OC
InChIInChI=1S/C8H11BrF2O4/c1-7(9,5(12)14-2)4-8(10,11)6(13)15-3/h4H2,1-3H3
InChIKeyBAIBHFKVKSXWMC-UHFFFAOYSA-N
MW289.07 g/mol
LogP1.51
Rot. Bonds4

About dimethyl 2-bromo-4,4-difluoro-2-methylpentanedioate

dimethyl 2-bromo-4,4-difluoro-2-methylpentanedioate (PubChem CID 155658067) has the molecular formula C8H11BrF2O4 and a molecular weight of 289.07 g/mol. Its IUPAC name is dimethyl 2-bromo-4,4-difluoro-2-methylpentanedioate.

Molecular Properties

Compound Namedimethyl 2-bromo-4,4-difluoro-2-methylpentanedioate
PubChem CID155658067
Molecular FormulaC8H11BrF2O4
Molecular Weight289.07 g/mol
Exact Mass287.98
IUPAC Namedimethyl 2-bromo-4,4-difluoro-2-methylpentanedioate
SMILESCOC(=O)C(F)(F)CC(C)(Br)C(=O)OC
InChIInChI=1S/C8H11BrF2O4/c1-7(9,5(12)14-2)4-8(10,11)6(13)15-3/h4H2,1-3H3
InChIKeyBAIBHFKVKSXWMC-UHFFFAOYSA-N
XLogP1.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.07
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-4,5,5,5-tetrafluoro-2-methyl-4-(trifluoromethyl)pentanoate
CID 155658087
methyl 3-amino-2-bromo-2-methylpropanoate
CID 175431488
methyl 2,2-difluoro-3-methoxypropanoate
CID 2769543
methyl 4-ethyl-2,2-difluoro-4-iodoheptanoate
CID 153324326
methyl 2,2-difluoro-3,3-dihydroxybutanoate
CID 91543242
methyl (2R)-2-amino-3-bromo-3,3-difluoro-2-methylpropanoate
CID 15939140
methyl 2,2,5,5,6,6,9,9,10,10,10-undecafluorodecanoate
CID 87161863
methyl 2,2-difluoro-3-(4-methyloxolan-3-yl)propanoate
CID 10465636
methyl (4R)-4-amino-2,2-difluorohex-5-enoate
CID 146622287
methyl (2R)-2-amino-2-bromopropanoate
CID 87903437
methyl 2-bromo-2-chloropropanoate
CID 11052670
dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate
CID 2737119

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-bromo-4,4-difluoro-2-methylpentanedioate?
The IUPAC name of dimethyl 2-bromo-4,4-difluoro-2-methylpentanedioate (CID 155658067) is dimethyl 2-bromo-4,4-difluoro-2-methylpentanedioate.
What is the SMILES notation for dimethyl 2-bromo-4,4-difluoro-2-methylpentanedioate?
The canonical SMILES for dimethyl 2-bromo-4,4-difluoro-2-methylpentanedioate is COC(=O)C(F)(F)CC(C)(Br)C(=O)OC.
What is the InChIKey of dimethyl 2-bromo-4,4-difluoro-2-methylpentanedioate?
The InChIKey is BAIBHFKVKSXWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrF2O4/c1-7(9,5(12)14-2)4-8(10,11)6(13)15-3/h4H2,1-3H3.
What are the key properties of dimethyl 2-bromo-4,4-difluoro-2-methylpentanedioate?
dimethyl 2-bromo-4,4-difluoro-2-methylpentanedioate has a molecular weight of 289.07 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-bromo-4,4-difluoro-2-methylpentanedioate is sourced from PubChem (CID 155658067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).