methyl 4-bromo-2-(2-cyanopropan-2-yl)-5-fluorobenzoate

C12H11BrFNO2 — CID 171798033

IUPACmethyl 4-bromo-2-(2-cyanopropan-2-yl)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)c(Br)cc1C(C)(C)C#N
InChIInChI=1S/C12H11BrFNO2/c1-12(2,6-15)8-5-9(13)10(14)4-7(8)11(16)17-3/h4-5H,1-3H3
InChIKeyCUZIZEPBNYTRBG-UHFFFAOYSA-N
MW300.13 g/mol
LogP3.18
Rot. Bonds2

About methyl 4-bromo-2-(2-cyanopropan-2-yl)-5-fluorobenzoate

methyl 4-bromo-2-(2-cyanopropan-2-yl)-5-fluorobenzoate (PubChem CID 171798033) has the molecular formula C12H11BrFNO2 and a molecular weight of 300.13 g/mol. Its IUPAC name is methyl 4-bromo-2-(2-cyanopropan-2-yl)-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-(2-cyanopropan-2-yl)-5-fluorobenzoate
PubChem CID171798033
Molecular FormulaC12H11BrFNO2
Molecular Weight300.13 g/mol
Exact Mass299.00
IUPAC Namemethyl 4-bromo-2-(2-cyanopropan-2-yl)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)c(Br)cc1C(C)(C)C#N
InChIInChI=1S/C12H11BrFNO2/c1-12(2,6-15)8-5-9(13)10(14)4-7(8)11(16)17-3/h4-5H,1-3H3
InChIKeyCUZIZEPBNYTRBG-UHFFFAOYSA-N
XLogP3.18
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 4-bromo-5-fluoro-2-iodobenzoate
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methyl 4-bromo-2-[(2-cyanoacetyl)amino]-5-fluorobenzoate
CID 162719727
methyl 4-bromo-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
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methyl 4-bromo-2,5-bis(trifluoromethyl)benzoate
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methyl 4-bromo-5-fluoro-2-(2-fluoroprop-2-enoxy)benzoate
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CID 122620788

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-(2-cyanopropan-2-yl)-5-fluorobenzoate?
The IUPAC name of methyl 4-bromo-2-(2-cyanopropan-2-yl)-5-fluorobenzoate (CID 171798033) is methyl 4-bromo-2-(2-cyanopropan-2-yl)-5-fluorobenzoate.
What is the SMILES notation for methyl 4-bromo-2-(2-cyanopropan-2-yl)-5-fluorobenzoate?
The canonical SMILES for methyl 4-bromo-2-(2-cyanopropan-2-yl)-5-fluorobenzoate is COC(=O)c1cc(F)c(Br)cc1C(C)(C)C#N.
What is the InChIKey of methyl 4-bromo-2-(2-cyanopropan-2-yl)-5-fluorobenzoate?
The InChIKey is CUZIZEPBNYTRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO2/c1-12(2,6-15)8-5-9(13)10(14)4-7(8)11(16)17-3/h4-5H,1-3H3.
What are the key properties of methyl 4-bromo-2-(2-cyanopropan-2-yl)-5-fluorobenzoate?
methyl 4-bromo-2-(2-cyanopropan-2-yl)-5-fluorobenzoate has a molecular weight of 300.13 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-(2-cyanopropan-2-yl)-5-fluorobenzoate is sourced from PubChem (CID 171798033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).