2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-fluorobenzonitrile

C13H10BrFN2S — CID 47281438

IUPAC2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-fluorobenzonitrile
SMILESCN(Cc1cc(Br)cs1)c1cccc(F)c1C#N
InChIInChI=1S/C13H10BrFN2S/c1-17(7-10-5-9(14)8-18-10)13-4-2-3-12(15)11(13)6-16/h2-5,8H,7H2,1H3
InChIKeyUHDSKMQLEHSHEW-UHFFFAOYSA-N
MW325.21 g/mol
LogP4.16
Rot. Bonds3

About 2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-fluorobenzonitrile

2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-fluorobenzonitrile (PubChem CID 47281438) has the molecular formula C13H10BrFN2S and a molecular weight of 325.21 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-fluorobenzonitrile
PubChem CID47281438
Molecular FormulaC13H10BrFN2S
Molecular Weight325.21 g/mol
Exact Mass323.97
IUPAC Name2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-fluorobenzonitrile
SMILESCN(Cc1cc(Br)cs1)c1cccc(F)c1C#N
InChIInChI=1S/C13H10BrFN2S/c1-17(7-10-5-9(14)8-18-10)13-4-2-3-12(15)11(13)6-16/h2-5,8H,7H2,1H3
InChIKeyUHDSKMQLEHSHEW-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-bromofuran-2-yl)methyl-methylamino]-6-fluorobenzonitrile
CID 55680940
2-fluoro-6-[(4-fluorophenyl)methyl-methylamino]benzonitrile
CID 78911019
2-fluoro-6-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile
CID 47406299
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-6-fluorobenzonitrile
CID 33482990
4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methylbenzonitrile
CID 54984570
2-bromo-6-[methyl(thiophen-2-ylmethyl)amino]benzonitrile
CID 114880619
2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-fluorobenzaldehyde
CID 114067058
N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methyl-4-(methylaminomethyl)aniline
CID 54984847
2-fluoro-6-[methyl(pyridin-3-ylmethyl)amino]benzonitrile
CID 78911103
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-6-fluorobenzonitrile
CID 55432021
2-(2-cyano-3-fluoro-N-methylanilino)acetic acid
CID 79015712
4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluoro-N-methylaniline
CID 107932817

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-fluorobenzonitrile?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-fluorobenzonitrile (CID 47281438) is 2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-fluorobenzonitrile is CN(Cc1cc(Br)cs1)c1cccc(F)c1C#N.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-fluorobenzonitrile?
The InChIKey is UHDSKMQLEHSHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2S/c1-17(7-10-5-9(14)8-18-10)13-4-2-3-12(15)11(13)6-16/h2-5,8H,7H2,1H3.
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-fluorobenzonitrile?
2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-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-[(4-bromothiophen-2-yl)methyl-methylamino]-6-fluorobenzonitrile is sourced from PubChem (CID 47281438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).