3-[(5-chlorothiophen-2-yl)methylamino]-5-fluoro-4-methylbenzonitrile

C13H10ClFN2S — CID 43728256

IUPAC3-[(5-chlorothiophen-2-yl)methylamino]-5-fluoro-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C13H10ClFN2S/c1-8-11(15)4-9(6-16)5-12(8)17-7-10-2-3-13(14)18-10/h2-5,17H,7H2,1H3
InChIKeyMSTIUNXNIBZIEW-UHFFFAOYSA-N
MW280.76 g/mol
LogP4.33
Rot. Bonds3

About 3-[(5-chlorothiophen-2-yl)methylamino]-5-fluoro-4-methylbenzonitrile

3-[(5-chlorothiophen-2-yl)methylamino]-5-fluoro-4-methylbenzonitrile (PubChem CID 43728256) has the molecular formula C13H10ClFN2S and a molecular weight of 280.76 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methylamino]-5-fluoro-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methylamino]-5-fluoro-4-methylbenzonitrile
PubChem CID43728256
Molecular FormulaC13H10ClFN2S
Molecular Weight280.76 g/mol
Exact Mass280.02
IUPAC Name3-[(5-chlorothiophen-2-yl)methylamino]-5-fluoro-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C13H10ClFN2S/c1-8-11(15)4-9(6-16)5-12(8)17-7-10-2-3-13(14)18-10/h2-5,17H,7H2,1H3
InChIKeyMSTIUNXNIBZIEW-UHFFFAOYSA-N
XLogP4.33
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(5-chlorothiophen-2-yl)methylamino]-5-fluoro-4-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-5-[(4-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 43728284
3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 114318071
3-fluoro-4-methyl-5-[(2,4,6-trimethylphenyl)methylamino]benzonitrile
CID 43728298
3-fluoro-4-methyl-5-[(3-methylphenyl)methylamino]benzonitrile
CID 43728296
3-[(2-ethylphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 62391432
3-fluoro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]-4-methylbenzonitrile
CID 107685525
3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 43728416
3-fluoro-4-methyl-5-(pentylamino)benzonitrile
CID 43728241
3-(2-ethylbutylamino)-5-fluoro-4-methylbenzonitrile
CID 43728330
3-fluoro-4-methyl-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile
CID 66413313
3-fluoro-5-(1H-indol-3-ylmethylamino)-4-methylbenzonitrile
CID 62332437
3-[(3-ethoxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 60873522

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)methylamino]-5-fluoro-4-methylbenzonitrile?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methylamino]-5-fluoro-4-methylbenzonitrile (CID 43728256) is 3-[(5-chlorothiophen-2-yl)methylamino]-5-fluoro-4-methylbenzonitrile.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methylamino]-5-fluoro-4-methylbenzonitrile?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methylamino]-5-fluoro-4-methylbenzonitrile is Cc1c(F)cc(C#N)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methylamino]-5-fluoro-4-methylbenzonitrile?
The InChIKey is MSTIUNXNIBZIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2S/c1-8-11(15)4-9(6-16)5-12(8)17-7-10-2-3-13(14)18-10/h2-5,17H,7H2,1H3.
What are the key properties of 3-[(5-chlorothiophen-2-yl)methylamino]-5-fluoro-4-methylbenzonitrile?
3-[(5-chlorothiophen-2-yl)methylamino]-5-fluoro-4-methylbenzonitrile has a molecular weight of 280.76 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methylamino]-5-fluoro-4-methylbenzonitrile is sourced from PubChem (CID 43728256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).