methyl 5-bromo-4-chloro-4,5,5-trifluoropentanoate

C6H7BrClF3O2 — CID 51342036

IUPACmethyl 5-bromo-4-chloro-4,5,5-trifluoropentanoate
SMILESCOC(=O)CCC(F)(Cl)C(F)(F)Br
InChIInChI=1S/C6H7BrClF3O2/c1-13-4(12)2-3-5(8,9)6(7,10)11/h2-3H2,1H3
InChIKeyYSFYJBUDNLGNCT-UHFFFAOYSA-N
MW283.47 g/mol
LogP2.83
Rot. Bonds4

About methyl 5-bromo-4-chloro-4,5,5-trifluoropentanoate

methyl 5-bromo-4-chloro-4,5,5-trifluoropentanoate (PubChem CID 51342036) has the molecular formula C6H7BrClF3O2 and a molecular weight of 283.47 g/mol. Its IUPAC name is methyl 5-bromo-4-chloro-4,5,5-trifluoropentanoate.

Molecular Properties

Compound Namemethyl 5-bromo-4-chloro-4,5,5-trifluoropentanoate
PubChem CID51342036
Molecular FormulaC6H7BrClF3O2
Molecular Weight283.47 g/mol
Exact Mass281.93
IUPAC Namemethyl 5-bromo-4-chloro-4,5,5-trifluoropentanoate
SMILESCOC(=O)CCC(F)(Cl)C(F)(F)Br
InChIInChI=1S/C6H7BrClF3O2/c1-13-4(12)2-3-5(8,9)6(7,10)11/h2-3H2,1H3
InChIKeyYSFYJBUDNLGNCT-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.47
LogP ≤ 52.83
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

methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate
CID 46945110
methyl 4,4,6-trichlorohexanoate
CID 12778581
methyl 4-(dimethylamino)-4-methylpentanoate
CID 166717066
methyl 5-(dimethylamino)-4,4-difluoro-5-oxopentanoate
CID 10822287
methyl 4,4-difluoro-6-methylheptanoate
CID 59459061
dimethyl 2-bromo-2-(bromomethyl)pentanedioate
CID 10359378
methyl 4,4,5,6-tetrachlorohexanoate
CID 101280417
trimethyl 2-methylbutane-1,2,4-tricarboxylate
CID 121224403
2-amino-2-(1-hydroxyethyl)-5-methoxy-5-oxopentanoic acid
CID 54109371
methyl 11,11,12,12,12-pentafluorododecanoate
CID 11324149
(2-methoxy-2-oxoethyl) 4,4,4-trichlorobutanoate
CID 174612950
methyl 4-acetamido-4-acetyl-5-oxohexanoate
CID 121224147

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-chloro-4,5,5-trifluoropentanoate?
The IUPAC name of methyl 5-bromo-4-chloro-4,5,5-trifluoropentanoate (CID 51342036) is methyl 5-bromo-4-chloro-4,5,5-trifluoropentanoate.
What is the SMILES notation for methyl 5-bromo-4-chloro-4,5,5-trifluoropentanoate?
The canonical SMILES for methyl 5-bromo-4-chloro-4,5,5-trifluoropentanoate is COC(=O)CCC(F)(Cl)C(F)(F)Br.
What is the InChIKey of methyl 5-bromo-4-chloro-4,5,5-trifluoropentanoate?
The InChIKey is YSFYJBUDNLGNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrClF3O2/c1-13-4(12)2-3-5(8,9)6(7,10)11/h2-3H2,1H3.
What are the key properties of methyl 5-bromo-4-chloro-4,5,5-trifluoropentanoate?
methyl 5-bromo-4-chloro-4,5,5-trifluoropentanoate has a molecular weight of 283.47 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-chloro-4,5,5-trifluoropentanoate is sourced from PubChem (CID 51342036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).