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

C14H12BrFN2S — CID 106047103

IUPAC3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(CNCCc2ccc(Br)s2)c1
InChIInChI=1S/C14H12BrFN2S/c15-14-2-1-13(19-14)3-4-18-9-11-5-10(8-17)6-12(16)7-11/h1-2,5-7,18H,3-4,9H2
InChIKeyJFHPCXMOWVNLOP-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.85
Rot. Bonds5

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

3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-5-fluorobenzonitrile (PubChem CID 106047103) 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]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-5-fluorobenzonitrile
PubChem CID106047103
Molecular FormulaC14H12BrFN2S
Molecular Weight339.23 g/mol
Exact Mass337.99
IUPAC Name3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(CNCCc2ccc(Br)s2)c1
InChIInChI=1S/C14H12BrFN2S/c15-14-2-1-13(19-14)3-4-18-9-11-5-10(8-17)6-12(16)7-11/h1-2,5-7,18H,3-4,9H2
InChIKeyJFHPCXMOWVNLOP-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

3-[2-(5-bromothiophen-2-yl)ethylamino]-5-fluorobenzonitrile
CID 114139098
5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]thiophene-2-carbonitrile
CID 103729197
3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-fluorobenzonitrile
CID 106046977
3-fluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 114331852
2-(5-bromothiophen-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine
CID 113227156
3-fluoro-5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106417301
2-(5-bromothiophen-2-yl)-N-(1H-pyrrol-3-ylmethyl)ethanamine
CID 115686125
3-fluoro-5-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzonitrile
CID 106045301
3-fluoro-5-[[2-(2-methoxyphenyl)ethylamino]methyl]benzonitrile
CID 106261671
2-(5-bromothiophen-2-yl)-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride
CID 115593241
3-fluoro-5-[(octylamino)methyl]benzonitrile
CID 115567687
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]-5-fluorobenzonitrile?
The IUPAC name of 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-5-fluorobenzonitrile (CID 106047103) is 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-5-fluorobenzonitrile is N#Cc1cc(F)cc(CNCCc2ccc(Br)s2)c1.
What is the InChIKey of 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-5-fluorobenzonitrile?
The InChIKey is JFHPCXMOWVNLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2S/c15-14-2-1-13(19-14)3-4-18-9-11-5-10(8-17)6-12(16)7-11/h1-2,5-7,18H,3-4,9H2.
What are the key properties of 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-5-fluorobenzonitrile?
3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-5-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]-5-fluorobenzonitrile is sourced from PubChem (CID 106047103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).