4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]benzonitrile

C13H11FN2S — CID 43245336

IUPAC4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CNCc2cccs2)c1
InChIInChI=1S/C13H11FN2S/c14-13-4-3-10(7-15)6-11(13)8-16-9-12-2-1-5-17-12/h1-6,16H,8-9H2
InChIKeyDOKVCNDSYFBOKA-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.05
Rot. Bonds4

About 4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]benzonitrile

4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]benzonitrile (PubChem CID 43245336) has the molecular formula C13H11FN2S and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]benzonitrile
PubChem CID43245336
Molecular FormulaC13H11FN2S
Molecular Weight246.31 g/mol
Exact Mass246.06
IUPAC Name4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CNCc2cccs2)c1
InChIInChI=1S/C13H11FN2S/c14-13-4-3-10(7-15)6-11(13)8-16-9-12-2-1-5-17-12/h1-6,16H,8-9H2
InChIKeyDOKVCNDSYFBOKA-UHFFFAOYSA-N
XLogP3.05
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 115518185
3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile
CID 28586852
N-[(2,5-difluorophenyl)methyl]-2-thiophen-2-ylethanamine
CID 43312639
4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 60716205
4-fluoro-3-(thiophen-2-ylsulfonylmethyl)benzonitrile
CID 64692827
2-[(5-cyano-2-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 43580666
3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile
CID 106176114
3-[[2-(4-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile
CID 60716219
4-fluoro-3-[(3-phenoxypropylamino)methyl]benzonitrile
CID 62380780
4-fluoro-3-[(methoxyamino)methyl]benzonitrile
CID 60705848
3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-4-fluorobenzonitrile
CID 112705360
4-fluoro-3-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 63964690

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]benzonitrile (CID 43245336) is 4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]benzonitrile is N#Cc1ccc(F)c(CNCc2cccs2)c1.
What is the InChIKey of 4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]benzonitrile?
The InChIKey is DOKVCNDSYFBOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2S/c14-13-4-3-10(7-15)6-11(13)8-16-9-12-2-1-5-17-12/h1-6,16H,8-9H2.
What are the key properties of 4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]benzonitrile?
4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]benzonitrile has a molecular weight of 246.31 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(thiophen-2-ylmethylamino)methyl]benzonitrile is sourced from PubChem (CID 43245336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).