2-bromo-4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3-fluorobenzonitrile

C16H13BrFN3 — CID 107537786

IUPAC2-bromo-4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3-fluorobenzonitrile
SMILESN#Cc1ccc(NCc2ccc3c(c2)CNC3)c(F)c1Br
InChIInChI=1S/C16H13BrFN3/c17-15-11(6-19)3-4-14(16(15)18)21-7-10-1-2-12-8-20-9-13(12)5-10/h1-5,20-21H,7-9H2
InChIKeyUAZJFTFHFZNCMW-UHFFFAOYSA-N
MW346.20 g/mol
LogP3.68
Rot. Bonds3

About 2-bromo-4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3-fluorobenzonitrile

2-bromo-4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3-fluorobenzonitrile (PubChem CID 107537786) has the molecular formula C16H13BrFN3 and a molecular weight of 346.20 g/mol. Its IUPAC name is 2-bromo-4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3-fluorobenzonitrile
PubChem CID107537786
Molecular FormulaC16H13BrFN3
Molecular Weight346.20 g/mol
Exact Mass345.03
IUPAC Name2-bromo-4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3-fluorobenzonitrile
SMILESN#Cc1ccc(NCc2ccc3c(c2)CNC3)c(F)c1Br
InChIInChI=1S/C16H13BrFN3/c17-15-11(6-19)3-4-14(16(15)18)21-7-10-1-2-12-8-20-9-13(12)5-10/h1-5,20-21H,7-9H2
InChIKeyUAZJFTFHFZNCMW-UHFFFAOYSA-N
XLogP3.68
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(2,3-dihydro-1H-isoindol-5-ylmethylamino)benzonitrile
CID 105357850
2-bromo-4-[(3-bromophenyl)methylamino]-3-fluorobenzonitrile
CID 107533306
4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3,5-difluorobenzonitrile
CID 105358064
3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)pyridazine-4-carbonitrile
CID 105357834
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-4-nitroaniline
CID 105358185
2-bromo-3-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile
CID 107533643
2-bromo-3-fluoro-4-(pyridin-3-ylmethylamino)benzonitrile
CID 107533169
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-2-nitroaniline
CID 105357843
5-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-nitroaniline
CID 105358180
2-(2,3-dihydro-1H-inden-5-ylmethylamino)-5-fluorobenzonitrile
CID 79034163
2-bromo-3-fluoro-4-(2-piperazin-1-ylethylamino)benzonitrile
CID 107537618
3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)pyrazine-2-carbonitrile
CID 105358018

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3-fluorobenzonitrile (CID 107537786) is 2-bromo-4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3-fluorobenzonitrile is N#Cc1ccc(NCc2ccc3c(c2)CNC3)c(F)c1Br.
What is the InChIKey of 2-bromo-4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3-fluorobenzonitrile?
The InChIKey is UAZJFTFHFZNCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN3/c17-15-11(6-19)3-4-14(16(15)18)21-7-10-1-2-12-8-20-9-13(12)5-10/h1-5,20-21H,7-9H2.
What are the key properties of 2-bromo-4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3-fluorobenzonitrile?
2-bromo-4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3-fluorobenzonitrile has a molecular weight of 346.20 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3-fluorobenzonitrile is sourced from PubChem (CID 107537786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).