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

C13H10BrFN2S — CID 113298137

IUPAC2-(3-bromothiophen-2-yl)-2-(3-fluoro-5-methylanilino)acetonitrile
SMILESCc1cc(F)cc(NC(C#N)c2sccc2Br)c1
InChIInChI=1S/C13H10BrFN2S/c1-8-4-9(15)6-10(5-8)17-12(7-16)13-11(14)2-3-18-13/h2-6,12,17H,1H3
InChIKeyXFVSPKWIJHYFKF-UHFFFAOYSA-N
MW325.21 g/mol
LogP4.63
Rot. Bonds3

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

2-(3-bromothiophen-2-yl)-2-(3-fluoro-5-methylanilino)acetonitrile (PubChem CID 113298137) has the molecular formula C13H10BrFN2S and a molecular weight of 325.21 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)-2-(3-fluoro-5-methylanilino)acetonitrile.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)-2-(3-fluoro-5-methylanilino)acetonitrile
PubChem CID113298137
Molecular FormulaC13H10BrFN2S
Molecular Weight325.21 g/mol
Exact Mass323.97
IUPAC Name2-(3-bromothiophen-2-yl)-2-(3-fluoro-5-methylanilino)acetonitrile
SMILESCc1cc(F)cc(NC(C#N)c2sccc2Br)c1
InChIInChI=1S/C13H10BrFN2S/c1-8-4-9(15)6-10(5-8)17-12(7-16)13-11(14)2-3-18-13/h2-6,12,17H,1H3
InChIKeyXFVSPKWIJHYFKF-UHFFFAOYSA-N
XLogP4.63
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 ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)-2-(3-fluoro-5-methylanilino)acetonitrile?
The IUPAC name of 2-(3-bromothiophen-2-yl)-2-(3-fluoro-5-methylanilino)acetonitrile (CID 113298137) is 2-(3-bromothiophen-2-yl)-2-(3-fluoro-5-methylanilino)acetonitrile.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)-2-(3-fluoro-5-methylanilino)acetonitrile?
The canonical SMILES for 2-(3-bromothiophen-2-yl)-2-(3-fluoro-5-methylanilino)acetonitrile is Cc1cc(F)cc(NC(C#N)c2sccc2Br)c1.
What is the InChIKey of 2-(3-bromothiophen-2-yl)-2-(3-fluoro-5-methylanilino)acetonitrile?
The InChIKey is XFVSPKWIJHYFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2S/c1-8-4-9(15)6-10(5-8)17-12(7-16)13-11(14)2-3-18-13/h2-6,12,17H,1H3.
What are the key properties of 2-(3-bromothiophen-2-yl)-2-(3-fluoro-5-methylanilino)acetonitrile?
2-(3-bromothiophen-2-yl)-2-(3-fluoro-5-methylanilino)acetonitrile has a molecular weight of 325.21 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromothiophen-2-yl)-2-(3-fluoro-5-methylanilino)acetonitrile is sourced from PubChem (CID 113298137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).