fluoro 3-(2-bromo-5-methoxy-4-methylphenyl)-2-cyanopropanoate

C12H11BrFNO3 — CID 144790509

IUPACfluoro 3-(2-bromo-5-methoxy-4-methylphenyl)-2-cyanopropanoate
SMILESCOc1cc(CC(C#N)C(=O)OF)c(Br)cc1C
InChIInChI=1S/C12H11BrFNO3/c1-7-3-10(13)8(5-11(7)17-2)4-9(6-15)12(16)18-14/h3,5,9H,4H2,1-2H3
InChIKeyMCBGUXPUDRJUQY-UHFFFAOYSA-N
MW316.13 g/mol
LogP2.88
Rot. Bonds4

About fluoro 3-(2-bromo-5-methoxy-4-methylphenyl)-2-cyanopropanoate

fluoro 3-(2-bromo-5-methoxy-4-methylphenyl)-2-cyanopropanoate (PubChem CID 144790509) has the molecular formula C12H11BrFNO3 and a molecular weight of 316.13 g/mol. Its IUPAC name is fluoro 3-(2-bromo-5-methoxy-4-methylphenyl)-2-cyanopropanoate.

Molecular Properties

Compound Namefluoro 3-(2-bromo-5-methoxy-4-methylphenyl)-2-cyanopropanoate
PubChem CID144790509
Molecular FormulaC12H11BrFNO3
Molecular Weight316.13 g/mol
Exact Mass314.99
IUPAC Namefluoro 3-(2-bromo-5-methoxy-4-methylphenyl)-2-cyanopropanoate
SMILESCOc1cc(CC(C#N)C(=O)OF)c(Br)cc1C
InChIInChI=1S/C12H11BrFNO3/c1-7-3-10(13)8(5-11(7)17-2)4-9(6-15)12(16)18-14/h3,5,9H,4H2,1-2H3
InChIKeyMCBGUXPUDRJUQY-UHFFFAOYSA-N
XLogP2.88
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.13
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-bromo-5-methoxy-4-methylphenyl)propanenitrile
CID 68530926
dimethyl 2-[2-(2-bromo-4-methoxy-5-methylphenyl)ethyl]propanedioate
CID 58783424
2-cyano-N-(4-methoxy-2,5-dimethylphenyl)-N-methylbutanamide
CID 115188213
3-(2-bromo-5-methoxy-4-methylphenyl)propanal
CID 117395582
methyl 2-[5-bromo-4-(bromomethyl)-2-methoxyphenyl]propanoate
CID 67265374
2-bromo-5-methoxy-4-methylbenzonitrile
CID 117324664
5-(2-bromo-4,5-dimethylphenyl)-4-methylpentan-2-one
CID 83921892
2-(3-bromo-4-methoxybenzoyl)butanenitrile
CID 61034193
2-cyano-N-[(2,5-dimethoxy-4-methylphenyl)methyl]acetamide
CID 115173100
ethyl 2-[2-(bromomethyl)-5-methoxy-4-methylphenyl]acetate
CID 171017989
1-bromo-4,5-dimethoxy-2-(2-methylpropyl)benzene
CID 138723532
2,5-dimethoxy-4-methylbenzoyl cyanide
CID 116918983

Frequently Asked Questions

What is the IUPAC name of fluoro 3-(2-bromo-5-methoxy-4-methylphenyl)-2-cyanopropanoate?
The IUPAC name of fluoro 3-(2-bromo-5-methoxy-4-methylphenyl)-2-cyanopropanoate (CID 144790509) is fluoro 3-(2-bromo-5-methoxy-4-methylphenyl)-2-cyanopropanoate.
What is the SMILES notation for fluoro 3-(2-bromo-5-methoxy-4-methylphenyl)-2-cyanopropanoate?
The canonical SMILES for fluoro 3-(2-bromo-5-methoxy-4-methylphenyl)-2-cyanopropanoate is COc1cc(CC(C#N)C(=O)OF)c(Br)cc1C.
What is the InChIKey of fluoro 3-(2-bromo-5-methoxy-4-methylphenyl)-2-cyanopropanoate?
The InChIKey is MCBGUXPUDRJUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO3/c1-7-3-10(13)8(5-11(7)17-2)4-9(6-15)12(16)18-14/h3,5,9H,4H2,1-2H3.
What are the key properties of fluoro 3-(2-bromo-5-methoxy-4-methylphenyl)-2-cyanopropanoate?
fluoro 3-(2-bromo-5-methoxy-4-methylphenyl)-2-cyanopropanoate has a molecular weight of 316.13 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 3-(2-bromo-5-methoxy-4-methylphenyl)-2-cyanopropanoate is sourced from PubChem (CID 144790509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).