5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile

C13H10ClFN2S — CID 79552851

IUPAC5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C13H10ClFN2S/c14-12-4-9(1-2-13(12)15)6-17-7-11-3-10(5-16)8-18-11/h1-4,8,17H,6-7H2
InChIKeyAQXXBHHWGRISJJ-UHFFFAOYSA-N
MW280.75 g/mol
LogP3.70
Rot. Bonds4

About 5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile

5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile (PubChem CID 79552851) has the molecular formula C13H10ClFN2S and a molecular weight of 280.75 g/mol. Its IUPAC name is 5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile
PubChem CID79552851
Molecular FormulaC13H10ClFN2S
Molecular Weight280.75 g/mol
Exact Mass280.02
IUPAC Name5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C13H10ClFN2S/c14-12-4-9(1-2-13(12)15)6-17-7-11-3-10(5-16)8-18-11/h1-4,8,17H,6-7H2
InChIKeyAQXXBHHWGRISJJ-UHFFFAOYSA-N
XLogP3.70
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(4-chlorophenyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79545494
5-[[(4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79545257
5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile
CID 79614251
5-[[(4-bromophenyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79553080
N-[(4-chlorothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)methanamine
CID 79420434
5-[[(5-bromothiophen-3-yl)methylamino]methyl]thiophene-3-carbonitrile
CID 115673615
5-[(2,4,6-trichloroanilino)methyl]thiophene-3-carbonitrile
CID 79614339
5-[(2,2-difluoroethylamino)methyl]thiophene-3-carbonitrile
CID 115405928
N-[(3-chloro-4-fluorophenyl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 62538091
5-[[2-(3-fluorophenyl)ethylamino]methyl]thiophene-3-carbonitrile
CID 79544897
5-[(3,5-dichloroanilino)methyl]thiophene-3-carbonitrile
CID 79605817
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile (CID 79552851) is 5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile is N#Cc1csc(CNCc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile?
The InChIKey is AQXXBHHWGRISJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2S/c14-12-4-9(1-2-13(12)15)6-17-7-11-3-10(5-16)8-18-11/h1-4,8,17H,6-7H2.
What are the key properties of 5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile?
5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile has a molecular weight of 280.75 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79552851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).