5-[[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]methyl]thiophene-2-carbonitrile

C16H18FN3S — CID 115675683

IUPAC5-[[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]methyl]thiophene-2-carbonitrile
SMILESCC(C)N(C)c1ccc(NCc2ccc(C#N)s2)cc1F
InChIInChI=1S/C16H18FN3S/c1-11(2)20(3)16-7-4-12(8-15(16)17)19-10-14-6-5-13(9-18)21-14/h4-8,11,19H,10H2,1-3H3
InChIKeyCEDUYJLHXGMYGT-UHFFFAOYSA-N
MW303.41 g/mol
LogP4.22
Rot. Bonds5

About 5-[[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]methyl]thiophene-2-carbonitrile

5-[[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]methyl]thiophene-2-carbonitrile (PubChem CID 115675683) has the molecular formula C16H18FN3S and a molecular weight of 303.41 g/mol. Its IUPAC name is 5-[[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]methyl]thiophene-2-carbonitrile
PubChem CID115675683
Molecular FormulaC16H18FN3S
Molecular Weight303.41 g/mol
Exact Mass303.12
IUPAC Name5-[[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]methyl]thiophene-2-carbonitrile
SMILESCC(C)N(C)c1ccc(NCc2ccc(C#N)s2)cc1F
InChIInChI=1S/C16H18FN3S/c1-11(2)20(3)16-7-4-12(8-15(16)17)19-10-14-6-5-13(9-18)21-14/h4-8,11,19H,10H2,1-3H3
InChIKeyCEDUYJLHXGMYGT-UHFFFAOYSA-N
XLogP4.22
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]methyl]thiophene-2-carbonitrile (CID 115675683) is 5-[[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]methyl]thiophene-2-carbonitrile is CC(C)N(C)c1ccc(NCc2ccc(C#N)s2)cc1F.
What is the InChIKey of 5-[[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]methyl]thiophene-2-carbonitrile?
The InChIKey is CEDUYJLHXGMYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3S/c1-11(2)20(3)16-7-4-12(8-15(16)17)19-10-14-6-5-13(9-18)21-14/h4-8,11,19H,10H2,1-3H3.
What are the key properties of 5-[[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]methyl]thiophene-2-carbonitrile?
5-[[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]methyl]thiophene-2-carbonitrile has a molecular weight of 303.41 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-fluoro-4-[methyl(propan-2-yl)amino]anilino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115675683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).