3-[[(3-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzonitrile

C13H10BrFN2S — CID 107114690

IUPAC3-[[(3-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CNCc2sccc2Br)c1F
InChIInChI=1S/C13H10BrFN2S/c14-11-4-5-18-12(11)8-17-7-10-3-1-2-9(6-16)13(10)15/h1-5,17H,7-8H2
InChIKeyIOXFFJSCGMDGJS-UHFFFAOYSA-N
MW325.21 g/mol
LogP3.81
Rot. Bonds4

About 3-[[(3-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzonitrile

3-[[(3-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzonitrile (PubChem CID 107114690) has the molecular formula C13H10BrFN2S and a molecular weight of 325.21 g/mol. Its IUPAC name is 3-[[(3-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[(3-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzonitrile
PubChem CID107114690
Molecular FormulaC13H10BrFN2S
Molecular Weight325.21 g/mol
Exact Mass323.97
IUPAC Name3-[[(3-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CNCc2sccc2Br)c1F
InChIInChI=1S/C13H10BrFN2S/c14-11-4-5-18-12(11)8-17-7-10-3-1-2-9(6-16)13(10)15/h1-5,17H,7-8H2
InChIKeyIOXFFJSCGMDGJS-UHFFFAOYSA-N
XLogP3.81
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[[(3-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzonitrile (CID 107114690) is 3-[[(3-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[(3-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[[(3-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzonitrile is N#Cc1cccc(CNCc2sccc2Br)c1F.
What is the InChIKey of 3-[[(3-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzonitrile?
The InChIKey is IOXFFJSCGMDGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2S/c14-11-4-5-18-12(11)8-17-7-10-3-1-2-9(6-16)13(10)15/h1-5,17H,7-8H2.
What are the key properties of 3-[[(3-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzonitrile?
3-[[(3-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzonitrile has a molecular weight of 325.21 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107114690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).