5-[(3-fluoroanilino)methyl]thiophene-2-carbonitrile

C12H9FN2S — CID 115742853

IUPAC5-[(3-fluoroanilino)methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CNc2cccc(F)c2)s1
InChIInChI=1S/C12H9FN2S/c13-9-2-1-3-10(6-9)15-8-12-5-4-11(7-14)16-12/h1-6,15H,8H2
InChIKeyKCWSARXIXJMEFW-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.37
Rot. Bonds3

About 5-[(3-fluoroanilino)methyl]thiophene-2-carbonitrile

5-[(3-fluoroanilino)methyl]thiophene-2-carbonitrile (PubChem CID 115742853) has the molecular formula C12H9FN2S and a molecular weight of 232.28 g/mol. Its IUPAC name is 5-[(3-fluoroanilino)methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(3-fluoroanilino)methyl]thiophene-2-carbonitrile
PubChem CID115742853
Molecular FormulaC12H9FN2S
Molecular Weight232.28 g/mol
Exact Mass232.05
IUPAC Name5-[(3-fluoroanilino)methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CNc2cccc(F)c2)s1
InChIInChI=1S/C12H9FN2S/c13-9-2-1-3-10(6-9)15-8-12-5-4-11(7-14)16-12/h1-6,15H,8H2
InChIKeyKCWSARXIXJMEFW-UHFFFAOYSA-N
XLogP3.37
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-ethoxyanilino)methyl]thiophene-2-carbonitrile
CID 115743071
N-[3-[(5-cyanothiophen-2-yl)methylamino]phenyl]methanesulfonamide
CID 115743740
5-[(3-propoxyanilino)methyl]thiophene-2-carbonitrile
CID 115675673
5-[(4-fluoro-2-methoxyanilino)methyl]thiophene-2-carbonitrile
CID 113250060
5-[[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]methyl]thiophene-2-carbonitrile
CID 115675683
5-[(4-methoxyanilino)methyl]thiophene-2-carbonitrile
CID 113250062
5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carbonitrile
CID 102853084
5-[(2-cyanoanilino)methyl]thiophene-2-carbonitrile
CID 113481571
5-[[(6-chloro-3-pyridinyl)amino]methyl]thiophene-2-carbonitrile
CID 115975883
5-[[(6-fluoro-3,4-dihydro-2H-chromen-4-yl)amino]methyl]thiophene-2-carbonitrile
CID 119145559
5-[[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-2-carbonitrile
CID 115743173
5-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]thiophene-2-carbonitrile
CID 115675608

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluoroanilino)methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(3-fluoroanilino)methyl]thiophene-2-carbonitrile (CID 115742853) is 5-[(3-fluoroanilino)methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(3-fluoroanilino)methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(3-fluoroanilino)methyl]thiophene-2-carbonitrile is N#Cc1ccc(CNc2cccc(F)c2)s1.
What is the InChIKey of 5-[(3-fluoroanilino)methyl]thiophene-2-carbonitrile?
The InChIKey is KCWSARXIXJMEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2S/c13-9-2-1-3-10(6-9)15-8-12-5-4-11(7-14)16-12/h1-6,15H,8H2.
What are the key properties of 5-[(3-fluoroanilino)methyl]thiophene-2-carbonitrile?
5-[(3-fluoroanilino)methyl]thiophene-2-carbonitrile has a molecular weight of 232.28 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluoroanilino)methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115742853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).