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

C13H10BrFN2S — CID 55231921

IUPAC2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzonitrile
SMILESCN(Cc1csc(Br)c1)c1ccc(F)cc1C#N
InChIInChI=1S/C13H10BrFN2S/c1-17(7-9-4-13(14)18-8-9)12-3-2-11(15)5-10(12)6-16/h2-5,8H,7H2,1H3
InChIKeyBMRXEKGUQIPKPK-UHFFFAOYSA-N
MW325.21 g/mol
LogP4.16
Rot. Bonds3

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

2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzonitrile (PubChem CID 55231921) has the molecular formula C13H10BrFN2S and a molecular weight of 325.21 g/mol. Its IUPAC name is 2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzonitrile
PubChem CID55231921
Molecular FormulaC13H10BrFN2S
Molecular Weight325.21 g/mol
Exact Mass323.97
IUPAC Name2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzonitrile
SMILESCN(Cc1csc(Br)c1)c1ccc(F)cc1C#N
InChIInChI=1S/C13H10BrFN2S/c1-17(7-9-4-13(14)18-8-9)12-3-2-11(15)5-10(12)6-16/h2-5,8H,7H2,1H3
InChIKeyBMRXEKGUQIPKPK-UHFFFAOYSA-N
XLogP4.16
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzaldehyde
CID 54982394
1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorophenyl]ethanone
CID 54982109
2-[(4-aminophenyl)methyl-methylamino]-5-fluorobenzonitrile
CID 63673135
5-fluoro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzonitrile
CID 63836383
N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-4-(methylaminomethyl)aniline
CID 81148561
5-[(5-bromothiophen-3-yl)methyl-methylamino]-2-nitrobenzonitrile
CID 115501051
5-fluoro-2-[methyl-[2-(1,3-thiazol-2-yl)ethyl]amino]benzonitrile
CID 133413095
5-fluoro-2-[methyl(pyridin-2-ylmethyl)amino]benzonitrile
CID 55233709
3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]benzonitrile
CID 54942356
N-[(5-bromothiophen-3-yl)methyl]-2,6-difluoro-N-methyl-4-(methylaminomethyl)aniline
CID 63076277
1-[3-bromo-4-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]ethanol
CID 55130341
2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(2,4-difluorophenyl)ethanone
CID 62037157

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzonitrile?
The IUPAC name of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzonitrile (CID 55231921) is 2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzonitrile is CN(Cc1csc(Br)c1)c1ccc(F)cc1C#N.
What is the InChIKey of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzonitrile?
The InChIKey is BMRXEKGUQIPKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2S/c1-17(7-9-4-13(14)18-8-9)12-3-2-11(15)5-10(12)6-16/h2-5,8H,7H2,1H3.
What are the key properties of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzonitrile?
2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzonitrile has a molecular weight of 325.21 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzonitrile is sourced from PubChem (CID 55231921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).