[1-(2-bromo-5-fluorophenyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate

C16H22BrFO2 — CID 118279589

IUPAC[1-(2-bromo-5-fluorophenyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(c1cc(F)ccc1Br)C(C)(C)C
InChIInChI=1S/C16H22BrFO2/c1-15(2,3)13(20-14(19)16(4,5)6)11-9-10(18)7-8-12(11)17/h7-9,13H,1-6H3
InChIKeyMOCUOYKGMQLDNM-UHFFFAOYSA-N
MW345.25 g/mol
LogP5.26
Rot. Bonds2

About [1-(2-bromo-5-fluorophenyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate

[1-(2-bromo-5-fluorophenyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate (PubChem CID 118279589) has the molecular formula C16H22BrFO2 and a molecular weight of 345.25 g/mol. Its IUPAC name is [1-(2-bromo-5-fluorophenyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-(2-bromo-5-fluorophenyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate
PubChem CID118279589
Molecular FormulaC16H22BrFO2
Molecular Weight345.25 g/mol
Exact Mass344.08
IUPAC Name[1-(2-bromo-5-fluorophenyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(c1cc(F)ccc1Br)C(C)(C)C
InChIInChI=1S/C16H22BrFO2/c1-15(2,3)13(20-14(19)16(4,5)6)11-9-10(18)7-8-12(11)17/h7-9,13H,1-6H3
InChIKeyMOCUOYKGMQLDNM-UHFFFAOYSA-N
XLogP5.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.25
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(2-bromo-5-fluorophenyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate?
The IUPAC name of [1-(2-bromo-5-fluorophenyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate (CID 118279589) is [1-(2-bromo-5-fluorophenyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-(2-bromo-5-fluorophenyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-(2-bromo-5-fluorophenyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC(c1cc(F)ccc1Br)C(C)(C)C.
What is the InChIKey of [1-(2-bromo-5-fluorophenyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate?
The InChIKey is MOCUOYKGMQLDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFO2/c1-15(2,3)13(20-14(19)16(4,5)6)11-9-10(18)7-8-12(11)17/h7-9,13H,1-6H3.
What are the key properties of [1-(2-bromo-5-fluorophenyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate?
[1-(2-bromo-5-fluorophenyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate has a molecular weight of 345.25 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromo-5-fluorophenyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 118279589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).