5-[(4-fluoro-2-methoxyanilino)methyl]thiophene-2-carbonitrile

C13H11FN2OS — CID 113250060

IUPAC5-[(4-fluoro-2-methoxyanilino)methyl]thiophene-2-carbonitrile
SMILESCOc1cc(F)ccc1NCc1ccc(C#N)s1
InChIInChI=1S/C13H11FN2OS/c1-17-13-6-9(14)2-5-12(13)16-8-11-4-3-10(7-15)18-11/h2-6,16H,8H2,1H3
InChIKeyMHLRDHXXKJXKCH-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.38
Rot. Bonds4

About 5-[(4-fluoro-2-methoxyanilino)methyl]thiophene-2-carbonitrile

5-[(4-fluoro-2-methoxyanilino)methyl]thiophene-2-carbonitrile (PubChem CID 113250060) has the molecular formula C13H11FN2OS and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-[(4-fluoro-2-methoxyanilino)methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(4-fluoro-2-methoxyanilino)methyl]thiophene-2-carbonitrile
PubChem CID113250060
Molecular FormulaC13H11FN2OS
Molecular Weight262.31 g/mol
Exact Mass262.06
IUPAC Name5-[(4-fluoro-2-methoxyanilino)methyl]thiophene-2-carbonitrile
SMILESCOc1cc(F)ccc1NCc1ccc(C#N)s1
InChIInChI=1S/C13H11FN2OS/c1-17-13-6-9(14)2-5-12(13)16-8-11-4-3-10(7-15)18-11/h2-6,16H,8H2,1H3
InChIKeyMHLRDHXXKJXKCH-UHFFFAOYSA-N
XLogP3.38
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2,4-dimethoxyanilino)methyl]thiophene-2-carbonitrile
CID 115675634
5-[(4-chloro-2-methoxy-5-methylanilino)methyl]thiophene-2-carbonitrile
CID 115675880
5-[(5-tert-butyl-2-methoxyanilino)methyl]thiophene-2-carbonitrile
CID 115743418
5-[(2-ethoxyanilino)methyl]thiophene-2-carbonitrile
CID 113250104
5-[(3-fluoroanilino)methyl]thiophene-2-carbonitrile
CID 115742853
5-[[2-(2-methylpropoxy)anilino]methyl]thiophene-2-carbonitrile
CID 115743830
5-[(4-methoxyanilino)methyl]thiophene-2-carbonitrile
CID 113250062
5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carbonitrile
CID 102853084
4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 104843704
5-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophene-2-carbonitrile
CID 115675335
2-ethoxy-4-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 43729988
5-[(2,5-diethoxyanilino)methyl]thiophene-2-carbonitrile
CID 115743463

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-2-methoxyanilino)methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(4-fluoro-2-methoxyanilino)methyl]thiophene-2-carbonitrile (CID 113250060) is 5-[(4-fluoro-2-methoxyanilino)methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(4-fluoro-2-methoxyanilino)methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(4-fluoro-2-methoxyanilino)methyl]thiophene-2-carbonitrile is COc1cc(F)ccc1NCc1ccc(C#N)s1.
What is the InChIKey of 5-[(4-fluoro-2-methoxyanilino)methyl]thiophene-2-carbonitrile?
The InChIKey is MHLRDHXXKJXKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2OS/c1-17-13-6-9(14)2-5-12(13)16-8-11-4-3-10(7-15)18-11/h2-6,16H,8H2,1H3.
What are the key properties of 5-[(4-fluoro-2-methoxyanilino)methyl]thiophene-2-carbonitrile?
5-[(4-fluoro-2-methoxyanilino)methyl]thiophene-2-carbonitrile has a molecular weight of 262.31 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-2-methoxyanilino)methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 113250060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).