2-bromo-3-fluoro-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile

C13H14BrFN2O — CID 107534116

IUPAC2-bromo-3-fluoro-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
SMILESCC1CCN(c2ccc(C#N)c(Br)c2F)C1CO
InChIInChI=1S/C13H14BrFN2O/c1-8-4-5-17(11(8)7-18)10-3-2-9(6-16)12(14)13(10)15/h2-3,8,11,18H,4-5,7H2,1H3
InChIKeyRDUBYCMMDNSONW-UHFFFAOYSA-N
MW313.17 g/mol
LogP2.67
Rot. Bonds2

About 2-bromo-3-fluoro-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile

2-bromo-3-fluoro-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile (PubChem CID 107534116) has the molecular formula C13H14BrFN2O and a molecular weight of 313.17 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
PubChem CID107534116
Molecular FormulaC13H14BrFN2O
Molecular Weight313.17 g/mol
Exact Mass312.03
IUPAC Name2-bromo-3-fluoro-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
SMILESCC1CCN(c2ccc(C#N)c(Br)c2F)C1CO
InChIInChI=1S/C13H14BrFN2O/c1-8-4-5-17(11(8)7-18)10-3-2-9(6-16)12(14)13(10)15/h2-3,8,11,18H,4-5,7H2,1H3
InChIKeyRDUBYCMMDNSONW-UHFFFAOYSA-N
XLogP2.67
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-bromo-3-fluorobenzonitrile
CID 107537688
2-bromo-4-(2,4-dimethylpiperidin-1-yl)-3-fluorobenzonitrile
CID 107533586
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methylbenzonitrile
CID 107927925
2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzonitrile
CID 107533122
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile
CID 107534127
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridine-4-carbonitrile
CID 102780843
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 102780785
methyl 2-[1-(3-bromo-4-cyano-2-fluorophenyl)piperidin-2-yl]acetate
CID 107539680
2-bromo-3-fluoro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
CID 107533839
4-[2-(1-aminoethyl)piperidin-1-yl]-2-bromo-3-fluorobenzonitrile
CID 107537662
2-bromo-4-(2,5-dimethylmorpholin-4-yl)-3-fluorobenzonitrile
CID 107533240
1-(3-bromo-4-cyano-2-fluorophenyl)piperidine-4-carboxylic acid
CID 107532773

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile (CID 107534116) is 2-bromo-3-fluoro-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile is CC1CCN(c2ccc(C#N)c(Br)c2F)C1CO.
What is the InChIKey of 2-bromo-3-fluoro-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile?
The InChIKey is RDUBYCMMDNSONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O/c1-8-4-5-17(11(8)7-18)10-3-2-9(6-16)12(14)13(10)15/h2-3,8,11,18H,4-5,7H2,1H3.
What are the key properties of 2-bromo-3-fluoro-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile?
2-bromo-3-fluoro-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile has a molecular weight of 313.17 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 107534116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).