methyl 4-bromo-3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoate

C13H14BrF2NO2 — CID 169410384

IUPACmethyl 4-bromo-3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Br)c(CN2CCC(F)(F)C2)c1
InChIInChI=1S/C13H14BrF2NO2/c1-19-12(18)9-2-3-11(14)10(6-9)7-17-5-4-13(15,16)8-17/h2-3,6H,4-5,7-8H2,1H3
InChIKeyHARCYIWXTRJTBC-UHFFFAOYSA-N
MW334.16 g/mol
LogP3.08
Rot. Bonds3

About methyl 4-bromo-3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoate

methyl 4-bromo-3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoate (PubChem CID 169410384) has the molecular formula C13H14BrF2NO2 and a molecular weight of 334.16 g/mol. Its IUPAC name is methyl 4-bromo-3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoate
PubChem CID169410384
Molecular FormulaC13H14BrF2NO2
Molecular Weight334.16 g/mol
Exact Mass333.02
IUPAC Namemethyl 4-bromo-3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Br)c(CN2CCC(F)(F)C2)c1
InChIInChI=1S/C13H14BrF2NO2/c1-19-12(18)9-2-3-11(14)10(6-9)7-17-5-4-13(15,16)8-17/h2-3,6H,4-5,7-8H2,1H3
InChIKeyHARCYIWXTRJTBC-UHFFFAOYSA-N
XLogP3.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-4-[(4,4-dimethylpiperidin-1-yl)methyl]benzoate
CID 102767604
tert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 169422602
methyl 4-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 169422599
methyl 4-bromo-3-(methoxymethyl)benzoate
CID 58554220
methyl 4-bromo-3-(diethylaminomethyl)benzoate
CID 169410385
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65323230
methyl 4-bromo-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 169422597
methyl 4-bromo-3-(3-hydroxy-2,2-dimethylpropyl)benzoate
CID 67367791
methyl 3-(acetyloxymethyl)-4-bromobenzoate
CID 22574808
methyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate
CID 102768100
methyl (3R)-1-[(2-bromo-4-cyanophenyl)methyl]-3-fluoropyrrolidine-3-carboxylate
CID 99851991
methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate
CID 102766941

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-bromo-3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoate (CID 169410384) is methyl 4-bromo-3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-bromo-3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-bromo-3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoate is COC(=O)c1ccc(Br)c(CN2CCC(F)(F)C2)c1.
What is the InChIKey of methyl 4-bromo-3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoate?
The InChIKey is HARCYIWXTRJTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2NO2/c1-19-12(18)9-2-3-11(14)10(6-9)7-17-5-4-13(15,16)8-17/h2-3,6H,4-5,7-8H2,1H3.
What are the key properties of methyl 4-bromo-3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoate?
methyl 4-bromo-3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoate has a molecular weight of 334.16 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 169410384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).