2-[(5-bromofuran-2-yl)methyl-methylamino]-6-fluorobenzonitrile

C13H10BrFN2O — CID 55680940

IUPAC2-[(5-bromofuran-2-yl)methyl-methylamino]-6-fluorobenzonitrile
SMILESCN(Cc1ccc(Br)o1)c1cccc(F)c1C#N
InChIInChI=1S/C13H10BrFN2O/c1-17(8-9-5-6-13(14)18-9)12-4-2-3-11(15)10(12)7-16/h2-6H,8H2,1H3
InChIKeyANUMDACYUGOVNP-UHFFFAOYSA-N
MW309.14 g/mol
LogP3.69
Rot. Bonds3

About 2-[(5-bromofuran-2-yl)methyl-methylamino]-6-fluorobenzonitrile

2-[(5-bromofuran-2-yl)methyl-methylamino]-6-fluorobenzonitrile (PubChem CID 55680940) has the molecular formula C13H10BrFN2O and a molecular weight of 309.14 g/mol. Its IUPAC name is 2-[(5-bromofuran-2-yl)methyl-methylamino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(5-bromofuran-2-yl)methyl-methylamino]-6-fluorobenzonitrile
PubChem CID55680940
Molecular FormulaC13H10BrFN2O
Molecular Weight309.14 g/mol
Exact Mass308.00
IUPAC Name2-[(5-bromofuran-2-yl)methyl-methylamino]-6-fluorobenzonitrile
SMILESCN(Cc1ccc(Br)o1)c1cccc(F)c1C#N
InChIInChI=1S/C13H10BrFN2O/c1-17(8-9-5-6-13(14)18-9)12-4-2-3-11(15)10(12)7-16/h2-6H,8H2,1H3
InChIKeyANUMDACYUGOVNP-UHFFFAOYSA-N
XLogP3.69
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.14
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-fluorobenzonitrile
CID 47281438
2-fluoro-6-[(4-fluorophenyl)methyl-methylamino]benzonitrile
CID 78911019
2-fluoro-6-[methyl(pyridin-3-ylmethyl)amino]benzonitrile
CID 78911103
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-6-fluorobenzonitrile
CID 33482990
2-(2-cyano-3-fluoro-N-methylanilino)acetic acid
CID 79015712
2-fluoro-6-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile
CID 47406299
2-fluoro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzonitrile
CID 78911727
2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzonitrile
CID 112822772
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-6-fluorobenzonitrile
CID 55432021
4-[(5-bromofuran-2-yl)methyl-methylamino]quinoline-2-carbonitrile
CID 133316212
3-[[(5-bromofuran-2-yl)methyl-methylamino]methyl]benzonitrile
CID 37421336
2-(2-cyano-3-fluoro-N-methylanilino)-N,N-diethylacetamide
CID 78910916

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromofuran-2-yl)methyl-methylamino]-6-fluorobenzonitrile?
The IUPAC name of 2-[(5-bromofuran-2-yl)methyl-methylamino]-6-fluorobenzonitrile (CID 55680940) is 2-[(5-bromofuran-2-yl)methyl-methylamino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(5-bromofuran-2-yl)methyl-methylamino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(5-bromofuran-2-yl)methyl-methylamino]-6-fluorobenzonitrile is CN(Cc1ccc(Br)o1)c1cccc(F)c1C#N.
What is the InChIKey of 2-[(5-bromofuran-2-yl)methyl-methylamino]-6-fluorobenzonitrile?
The InChIKey is ANUMDACYUGOVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O/c1-17(8-9-5-6-13(14)18-9)12-4-2-3-11(15)10(12)7-16/h2-6H,8H2,1H3.
What are the key properties of 2-[(5-bromofuran-2-yl)methyl-methylamino]-6-fluorobenzonitrile?
2-[(5-bromofuran-2-yl)methyl-methylamino]-6-fluorobenzonitrile has a molecular weight of 309.14 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromofuran-2-yl)methyl-methylamino]-6-fluorobenzonitrile is sourced from PubChem (CID 55680940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).