methyl 4-bromo-3-(4,4-difluoro-2,3-dihydropyrrol-5-yl)benzoate

C12H10BrF2NO2 — CID 177206864

IUPACmethyl 4-bromo-3-(4,4-difluoro-2,3-dihydropyrrol-5-yl)benzoate
SMILESCOC(=O)c1ccc(Br)c(C2=NCCC2(F)F)c1
InChIInChI=1S/C12H10BrF2NO2/c1-18-11(17)7-2-3-9(13)8(6-7)10-12(14,15)4-5-16-10/h2-3,6H,4-5H2,1H3
InChIKeyGKXDVFHJWWOKBC-UHFFFAOYSA-N
MW318.12 g/mol
LogP3.06
Rot. Bonds2

About methyl 4-bromo-3-(4,4-difluoro-2,3-dihydropyrrol-5-yl)benzoate

methyl 4-bromo-3-(4,4-difluoro-2,3-dihydropyrrol-5-yl)benzoate (PubChem CID 177206864) has the molecular formula C12H10BrF2NO2 and a molecular weight of 318.12 g/mol. Its IUPAC name is methyl 4-bromo-3-(4,4-difluoro-2,3-dihydropyrrol-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-(4,4-difluoro-2,3-dihydropyrrol-5-yl)benzoate
PubChem CID177206864
Molecular FormulaC12H10BrF2NO2
Molecular Weight318.12 g/mol
Exact Mass316.99
IUPAC Namemethyl 4-bromo-3-(4,4-difluoro-2,3-dihydropyrrol-5-yl)benzoate
SMILESCOC(=O)c1ccc(Br)c(C2=NCCC2(F)F)c1
InChIInChI=1S/C12H10BrF2NO2/c1-18-11(17)7-2-3-9(13)8(6-7)10-12(14,15)4-5-16-10/h2-3,6H,4-5H2,1H3
InChIKeyGKXDVFHJWWOKBC-UHFFFAOYSA-N
XLogP3.06
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.12
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 4-bromo-3-(methoxymethyl)benzoate
CID 58554220
methyl 2-(2-bromophenyl)quinoline-7-carboxylate
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methyl 4-bromo-3-formamidobenzoate
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methyl 3-(3,3-difluoro-1,2-dihydropyrrol-5-yl)-4-methylbenzoate
CID 177206813
6-methoxycarbonylnaphthalene-2-carboxylate
CID 3934911
ethane;methyl naphthalene-2-carboxylate
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methyl 4-bromo-3-(3-hydroxy-2,2-dimethylpropyl)benzoate
CID 67367791
ethane;methyl 4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzoate
CID 144796424
methyl 3-bromo-4-(dimethylaminomethylideneamino)benzoate
CID 177254456

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-(4,4-difluoro-2,3-dihydropyrrol-5-yl)benzoate?
The IUPAC name of methyl 4-bromo-3-(4,4-difluoro-2,3-dihydropyrrol-5-yl)benzoate (CID 177206864) is methyl 4-bromo-3-(4,4-difluoro-2,3-dihydropyrrol-5-yl)benzoate.
What is the SMILES notation for methyl 4-bromo-3-(4,4-difluoro-2,3-dihydropyrrol-5-yl)benzoate?
The canonical SMILES for methyl 4-bromo-3-(4,4-difluoro-2,3-dihydropyrrol-5-yl)benzoate is COC(=O)c1ccc(Br)c(C2=NCCC2(F)F)c1.
What is the InChIKey of methyl 4-bromo-3-(4,4-difluoro-2,3-dihydropyrrol-5-yl)benzoate?
The InChIKey is GKXDVFHJWWOKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2NO2/c1-18-11(17)7-2-3-9(13)8(6-7)10-12(14,15)4-5-16-10/h2-3,6H,4-5H2,1H3.
What are the key properties of methyl 4-bromo-3-(4,4-difluoro-2,3-dihydropyrrol-5-yl)benzoate?
methyl 4-bromo-3-(4,4-difluoro-2,3-dihydropyrrol-5-yl)benzoate has a molecular weight of 318.12 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-(4,4-difluoro-2,3-dihydropyrrol-5-yl)benzoate is sourced from PubChem (CID 177206864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).