2-(3-fluoro-5-methylanilino)-2-(3-methylthiophen-2-yl)acetonitrile

C14H13FN2S — CID 79055379

IUPAC2-(3-fluoro-5-methylanilino)-2-(3-methylthiophen-2-yl)acetonitrile
SMILESCc1cc(F)cc(NC(C#N)c2sccc2C)c1
InChIInChI=1S/C14H13FN2S/c1-9-5-11(15)7-12(6-9)17-13(8-16)14-10(2)3-4-18-14/h3-7,13,17H,1-2H3
InChIKeyWACBXFAKBWPYLI-UHFFFAOYSA-N
MW260.34 g/mol
LogP4.18
Rot. Bonds3

About 2-(3-fluoro-5-methylanilino)-2-(3-methylthiophen-2-yl)acetonitrile

2-(3-fluoro-5-methylanilino)-2-(3-methylthiophen-2-yl)acetonitrile (PubChem CID 79055379) has the molecular formula C14H13FN2S and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-(3-fluoro-5-methylanilino)-2-(3-methylthiophen-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-fluoro-5-methylanilino)-2-(3-methylthiophen-2-yl)acetonitrile
PubChem CID79055379
Molecular FormulaC14H13FN2S
Molecular Weight260.34 g/mol
Exact Mass260.08
IUPAC Name2-(3-fluoro-5-methylanilino)-2-(3-methylthiophen-2-yl)acetonitrile
SMILESCc1cc(F)cc(NC(C#N)c2sccc2C)c1
InChIInChI=1S/C14H13FN2S/c1-9-5-11(15)7-12(6-9)17-13(8-16)14-10(2)3-4-18-14/h3-7,13,17H,1-2H3
InChIKeyWACBXFAKBWPYLI-UHFFFAOYSA-N
XLogP4.18
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-methylanilino)-2-(3-methylthiophen-2-yl)acetonitrile?
The IUPAC name of 2-(3-fluoro-5-methylanilino)-2-(3-methylthiophen-2-yl)acetonitrile (CID 79055379) is 2-(3-fluoro-5-methylanilino)-2-(3-methylthiophen-2-yl)acetonitrile.
What is the SMILES notation for 2-(3-fluoro-5-methylanilino)-2-(3-methylthiophen-2-yl)acetonitrile?
The canonical SMILES for 2-(3-fluoro-5-methylanilino)-2-(3-methylthiophen-2-yl)acetonitrile is Cc1cc(F)cc(NC(C#N)c2sccc2C)c1.
What is the InChIKey of 2-(3-fluoro-5-methylanilino)-2-(3-methylthiophen-2-yl)acetonitrile?
The InChIKey is WACBXFAKBWPYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2S/c1-9-5-11(15)7-12(6-9)17-13(8-16)14-10(2)3-4-18-14/h3-7,13,17H,1-2H3.
What are the key properties of 2-(3-fluoro-5-methylanilino)-2-(3-methylthiophen-2-yl)acetonitrile?
2-(3-fluoro-5-methylanilino)-2-(3-methylthiophen-2-yl)acetonitrile has a molecular weight of 260.34 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-methylanilino)-2-(3-methylthiophen-2-yl)acetonitrile is sourced from PubChem (CID 79055379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).