3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-fluorobenzonitrile

C14H12BrFN2S — CID 106046977

IUPAC3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CNCCc2ccc(Br)s2)c1F
InChIInChI=1S/C14H12BrFN2S/c15-13-5-4-12(19-13)6-7-18-9-11-3-1-2-10(8-17)14(11)16/h1-5,18H,6-7,9H2
InChIKeyAKHRXXBWAXUOJS-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.85
Rot. Bonds5

About 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-fluorobenzonitrile

3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-fluorobenzonitrile (PubChem CID 106046977) has the molecular formula C14H12BrFN2S and a molecular weight of 339.23 g/mol. Its IUPAC name is 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-fluorobenzonitrile
PubChem CID106046977
Molecular FormulaC14H12BrFN2S
Molecular Weight339.23 g/mol
Exact Mass337.99
IUPAC Name3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CNCCc2ccc(Br)s2)c1F
InChIInChI=1S/C14H12BrFN2S/c15-13-5-4-12(19-13)6-7-18-9-11-3-1-2-10(8-17)14(11)16/h1-5,18H,6-7,9H2
InChIKeyAKHRXXBWAXUOJS-UHFFFAOYSA-N
XLogP3.85
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromothiophen-2-yl)-N-[(2,3-dimethylphenyl)methyl]ethanamine
CID 106043701
5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]thiophene-2-carbonitrile
CID 103729197
3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-5-fluorobenzonitrile
CID 106047103
3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107114649
3-[[(3-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzonitrile
CID 107114690
2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
CID 106037307
3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
CID 107114440
3-[(2-but-3-enoxyethylamino)methyl]-2-fluorobenzonitrile
CID 106401470
3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 107114329
2-bromo-4-[2-(5-bromothiophen-2-yl)ethylamino]benzonitrile
CID 114139092
2-fluoro-3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile
CID 107114854
N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromothiophen-2-yl)ethanamine
CID 115213054

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-fluorobenzonitrile (CID 106046977) is 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-fluorobenzonitrile is N#Cc1cccc(CNCCc2ccc(Br)s2)c1F.
What is the InChIKey of 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-fluorobenzonitrile?
The InChIKey is AKHRXXBWAXUOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2S/c15-13-5-4-12(19-13)6-7-18-9-11-3-1-2-10(8-17)14(11)16/h1-5,18H,6-7,9H2.
What are the key properties of 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-fluorobenzonitrile?
3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-fluorobenzonitrile has a molecular weight of 339.23 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 106046977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).