(2,2,2-trifluoroacetyl) 2-bromopentanoate

C7H8BrF3O3 — CID 91085670

IUPAC(2,2,2-trifluoroacetyl) 2-bromopentanoate
SMILESCCCC(Br)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C7H8BrF3O3/c1-2-3-4(8)5(12)14-6(13)7(9,10)11/h4H,2-3H2,1H3
InChIKeyCLUQZPOCMVFHNH-UHFFFAOYSA-N
MW277.04 g/mol
LogP2.18
Rot. Bonds3

About (2,2,2-trifluoroacetyl) 2-bromopentanoate

(2,2,2-trifluoroacetyl) 2-bromopentanoate (PubChem CID 91085670) has the molecular formula C7H8BrF3O3 and a molecular weight of 277.04 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-bromopentanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-bromopentanoate
PubChem CID91085670
Molecular FormulaC7H8BrF3O3
Molecular Weight277.04 g/mol
Exact Mass275.96
IUPAC Name(2,2,2-trifluoroacetyl) 2-bromopentanoate
SMILESCCCC(Br)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C7H8BrF3O3/c1-2-3-4(8)5(12)14-6(13)7(9,10)11/h4H,2-3H2,1H3
InChIKeyCLUQZPOCMVFHNH-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.04
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;pentanoyl 2-bromopentanoate
CID 174796677
(2,2,2-trifluoroacetyl) 2-carbamoyloctanoate
CID 174894605
(2,2,2-trifluoroacetyl) 2-ethyl-3,3-dimethylbutanoate
CID 174871940
(2,2,2-trifluoroacetyl) 2-hydroxypropanoate
CID 174789042
ethyl 2-bromo-4-hydroxybutanoate
CID 13439669
pentadecan-3-yl 2,2,2-trifluoroacetate
CID 534406
ethyl 2-bromo-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 155658105
dichloromethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 23148895
1-ethoxy-2,2,2-trifluoroethanol;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 89287670
(2,2,2-trifluoroacetyl) decanoate
CID 18429126
(2,2,2-trifluoroacetyl) nonanoate
CID 18429125
(4S)-4-amino-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid
CID 154053458

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-bromopentanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-bromopentanoate (CID 91085670) is (2,2,2-trifluoroacetyl) 2-bromopentanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-bromopentanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-bromopentanoate is CCCC(Br)C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-bromopentanoate?
The InChIKey is CLUQZPOCMVFHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF3O3/c1-2-3-4(8)5(12)14-6(13)7(9,10)11/h4H,2-3H2,1H3.
What are the key properties of (2,2,2-trifluoroacetyl) 2-bromopentanoate?
(2,2,2-trifluoroacetyl) 2-bromopentanoate has a molecular weight of 277.04 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-bromopentanoate is sourced from PubChem (CID 91085670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).