2-bromo-3-fluoro-4-[(4-methylthiophen-3-yl)methylamino]benzonitrile

C13H10BrFN2S — CID 107533855

IUPAC2-bromo-3-fluoro-4-[(4-methylthiophen-3-yl)methylamino]benzonitrile
SMILESCc1cscc1CNc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C13H10BrFN2S/c1-8-6-18-7-10(8)5-17-11-3-2-9(4-16)12(14)13(11)15/h2-3,6-7,17H,5H2,1H3
InChIKeyRKSIMYKAJGFVLD-UHFFFAOYSA-N
MW325.21 g/mol
LogP4.44
Rot. Bonds3

About 2-bromo-3-fluoro-4-[(4-methylthiophen-3-yl)methylamino]benzonitrile

2-bromo-3-fluoro-4-[(4-methylthiophen-3-yl)methylamino]benzonitrile (PubChem CID 107533855) has the molecular formula C13H10BrFN2S and a molecular weight of 325.21 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[(4-methylthiophen-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[(4-methylthiophen-3-yl)methylamino]benzonitrile
PubChem CID107533855
Molecular FormulaC13H10BrFN2S
Molecular Weight325.21 g/mol
Exact Mass323.97
IUPAC Name2-bromo-3-fluoro-4-[(4-methylthiophen-3-yl)methylamino]benzonitrile
SMILESCc1cscc1CNc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C13H10BrFN2S/c1-8-6-18-7-10(8)5-17-11-3-2-9(4-16)12(14)13(11)15/h2-3,6-7,17H,5H2,1H3
InChIKeyRKSIMYKAJGFVLD-UHFFFAOYSA-N
XLogP4.44
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile
CID 107533962
2-bromo-4-[(3-bromophenyl)methylamino]-3-fluorobenzonitrile
CID 107533306
2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid
CID 107532791
2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile
CID 107532980
4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile
CID 107535774
2-bromo-3-fluoro-4-(pyridin-3-ylmethylamino)benzonitrile
CID 107533169
2-bromo-3-fluoro-4-(oxolan-2-ylmethylamino)benzonitrile
CID 107533130
2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile
CID 107534022
2-bromo-3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile
CID 107533700
2-bromo-3-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile
CID 107533643
2-[(3-bromo-4-cyano-2-fluoroanilino)methyl]pyridine-4-carboxylic acid
CID 107532911
2-[(4-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
CID 103760980

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[(4-methylthiophen-3-yl)methylamino]benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-[(4-methylthiophen-3-yl)methylamino]benzonitrile (CID 107533855) is 2-bromo-3-fluoro-4-[(4-methylthiophen-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-[(4-methylthiophen-3-yl)methylamino]benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-[(4-methylthiophen-3-yl)methylamino]benzonitrile is Cc1cscc1CNc1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-[(4-methylthiophen-3-yl)methylamino]benzonitrile?
The InChIKey is RKSIMYKAJGFVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2S/c1-8-6-18-7-10(8)5-17-11-3-2-9(4-16)12(14)13(11)15/h2-3,6-7,17H,5H2,1H3.
What are the key properties of 2-bromo-3-fluoro-4-[(4-methylthiophen-3-yl)methylamino]benzonitrile?
2-bromo-3-fluoro-4-[(4-methylthiophen-3-yl)methylamino]benzonitrile has a molecular weight of 325.21 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[(4-methylthiophen-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 107533855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).