3-[[2-(2-aminoethyl)-6-bromophenoxy]methyl]-4-fluorobenzonitrile

C16H14BrFN2O — CID 61392006

IUPAC3-[[2-(2-aminoethyl)-6-bromophenoxy]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(COc2c(Br)cccc2CCN)c1
InChIInChI=1S/C16H14BrFN2O/c17-14-3-1-2-12(6-7-19)16(14)21-10-13-8-11(9-20)4-5-15(13)18/h1-5,8H,6-7,10,19H2
InChIKeyRGZSMDRTAXUCSL-UHFFFAOYSA-N
MW349.20 g/mol
LogP3.54
Rot. Bonds5

About 3-[[2-(2-aminoethyl)-6-bromophenoxy]methyl]-4-fluorobenzonitrile

3-[[2-(2-aminoethyl)-6-bromophenoxy]methyl]-4-fluorobenzonitrile (PubChem CID 61392006) has the molecular formula C16H14BrFN2O and a molecular weight of 349.20 g/mol. Its IUPAC name is 3-[[2-(2-aminoethyl)-6-bromophenoxy]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[2-(2-aminoethyl)-6-bromophenoxy]methyl]-4-fluorobenzonitrile
PubChem CID61392006
Molecular FormulaC16H14BrFN2O
Molecular Weight349.20 g/mol
Exact Mass348.03
IUPAC Name3-[[2-(2-aminoethyl)-6-bromophenoxy]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(COc2c(Br)cccc2CCN)c1
InChIInChI=1S/C16H14BrFN2O/c17-14-3-1-2-12(6-7-19)16(14)21-10-13-8-11(9-20)4-5-15(13)18/h1-5,8H,6-7,10,19H2
InChIKeyRGZSMDRTAXUCSL-UHFFFAOYSA-N
XLogP3.54
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(bromomethyl)-6-fluorophenoxy]methyl]-4-fluorobenzonitrile
CID 115956787
2-[3-bromo-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethanamine
CID 114857497
3-[[2-(2-aminoethyl)-6-bromophenoxy]methyl]pyridine-2-carbonitrile
CID 62894966
4-fluoro-3-[[2-fluoro-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 115952532
4-[(2-bromophenyl)methoxy]-3,5-difluorobenzonitrile
CID 82825940
3-[(4-amino-2,6-dichlorophenoxy)methyl]-4-fluorobenzonitrile
CID 43351659
4-fluoro-3-[(2,4,6-triiodophenoxy)methyl]benzonitrile
CID 63512820
4-[[2-(aminomethyl)-6-fluorophenoxy]methyl]-3-fluorobenzonitrile
CID 115952042
4-fluoro-3-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]benzonitrile
CID 28933257
2-(3-bromo-2-ethoxyphenyl)ethanamine
CID 61391880
2-[2-[(3-bromo-4-fluorophenyl)methoxy]-3-fluorophenyl]ethanamine
CID 115957934
2-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107906241

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-aminoethyl)-6-bromophenoxy]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[2-(2-aminoethyl)-6-bromophenoxy]methyl]-4-fluorobenzonitrile (CID 61392006) is 3-[[2-(2-aminoethyl)-6-bromophenoxy]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[2-(2-aminoethyl)-6-bromophenoxy]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[2-(2-aminoethyl)-6-bromophenoxy]methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(COc2c(Br)cccc2CCN)c1.
What is the InChIKey of 3-[[2-(2-aminoethyl)-6-bromophenoxy]methyl]-4-fluorobenzonitrile?
The InChIKey is RGZSMDRTAXUCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O/c17-14-3-1-2-12(6-7-19)16(14)21-10-13-8-11(9-20)4-5-15(13)18/h1-5,8H,6-7,10,19H2.
What are the key properties of 3-[[2-(2-aminoethyl)-6-bromophenoxy]methyl]-4-fluorobenzonitrile?
3-[[2-(2-aminoethyl)-6-bromophenoxy]methyl]-4-fluorobenzonitrile has a molecular weight of 349.20 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-aminoethyl)-6-bromophenoxy]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 61392006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).