methyl 2-bromo-4,5,5,5-tetrafluoro-2-methyl-4-(trifluoromethyl)pentanoate

C8H8BrF7O2 — CID 155658087

IUPACmethyl 2-bromo-4,5,5,5-tetrafluoro-2-methyl-4-(trifluoromethyl)pentanoate
SMILESCOC(=O)C(C)(Br)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H8BrF7O2/c1-5(9,4(17)18-2)3-6(10,7(11,12)13)8(14,15)16/h3H2,1-2H3
InChIKeyBCYJMVXFWIBDAF-UHFFFAOYSA-N
MW349.04 g/mol
LogP3.54
Rot. Bonds3

About methyl 2-bromo-4,5,5,5-tetrafluoro-2-methyl-4-(trifluoromethyl)pentanoate

methyl 2-bromo-4,5,5,5-tetrafluoro-2-methyl-4-(trifluoromethyl)pentanoate (PubChem CID 155658087) has the molecular formula C8H8BrF7O2 and a molecular weight of 349.04 g/mol. Its IUPAC name is methyl 2-bromo-4,5,5,5-tetrafluoro-2-methyl-4-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Namemethyl 2-bromo-4,5,5,5-tetrafluoro-2-methyl-4-(trifluoromethyl)pentanoate
PubChem CID155658087
Molecular FormulaC8H8BrF7O2
Molecular Weight349.04 g/mol
Exact Mass347.96
IUPAC Namemethyl 2-bromo-4,5,5,5-tetrafluoro-2-methyl-4-(trifluoromethyl)pentanoate
SMILESCOC(=O)C(C)(Br)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H8BrF7O2/c1-5(9,4(17)18-2)3-6(10,7(11,12)13)8(14,15)16/h3H2,1-2H3
InChIKeyBCYJMVXFWIBDAF-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.04
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-bromo-4,4-difluoro-2-methylpentanedioate
CID 155658067
methyl 3-amino-2-bromo-2-methylpropanoate
CID 175431488
methyl 2,2-difluoro-3,3-dihydroxybutanoate
CID 91543242
methyl (2R)-2-amino-3-bromo-3,3-difluoro-2-methylpropanoate
CID 15939140
methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 20742589
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
methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate
CID 155658145
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
2,3,3,4,4,4-hexafluoro-2-methoxycarbonylbutanoic acid
CID 139815427
methyl 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 13024469

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4,5,5,5-tetrafluoro-2-methyl-4-(trifluoromethyl)pentanoate?
The IUPAC name of methyl 2-bromo-4,5,5,5-tetrafluoro-2-methyl-4-(trifluoromethyl)pentanoate (CID 155658087) is methyl 2-bromo-4,5,5,5-tetrafluoro-2-methyl-4-(trifluoromethyl)pentanoate.
What is the SMILES notation for methyl 2-bromo-4,5,5,5-tetrafluoro-2-methyl-4-(trifluoromethyl)pentanoate?
The canonical SMILES for methyl 2-bromo-4,5,5,5-tetrafluoro-2-methyl-4-(trifluoromethyl)pentanoate is COC(=O)C(C)(Br)CC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 2-bromo-4,5,5,5-tetrafluoro-2-methyl-4-(trifluoromethyl)pentanoate?
The InChIKey is BCYJMVXFWIBDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF7O2/c1-5(9,4(17)18-2)3-6(10,7(11,12)13)8(14,15)16/h3H2,1-2H3.
What are the key properties of methyl 2-bromo-4,5,5,5-tetrafluoro-2-methyl-4-(trifluoromethyl)pentanoate?
methyl 2-bromo-4,5,5,5-tetrafluoro-2-methyl-4-(trifluoromethyl)pentanoate has a molecular weight of 349.04 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4,5,5,5-tetrafluoro-2-methyl-4-(trifluoromethyl)pentanoate is sourced from PubChem (CID 155658087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).