3-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]pentanenitrile

C16H17FN2S — CID 62646412

IUPAC3-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1ccc(F)c(-c2cccs2)c1
InChIInChI=1S/C16H17FN2S/c1-2-13(7-8-18)19-11-12-5-6-15(17)14(10-12)16-4-3-9-20-16/h3-6,9-10,13,19H,2,7,11H2,1H3
InChIKeyXCZNXZXFNKBJGF-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.34
Rot. Bonds6

About 3-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]pentanenitrile

3-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]pentanenitrile (PubChem CID 62646412) has the molecular formula C16H17FN2S and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]pentanenitrile.

Molecular Properties

Compound Name3-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]pentanenitrile
PubChem CID62646412
Molecular FormulaC16H17FN2S
Molecular Weight288.39 g/mol
Exact Mass288.11
IUPAC Name3-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1ccc(F)c(-c2cccs2)c1
InChIInChI=1S/C16H17FN2S/c1-2-13(7-8-18)19-11-12-5-6-15(17)14(10-12)16-4-3-9-20-16/h3-6,9-10,13,19H,2,7,11H2,1H3
InChIKeyXCZNXZXFNKBJGF-UHFFFAOYSA-N
XLogP4.34
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81391284
3-[(4-bromo-3-fluorophenyl)methylamino]pentanenitrile
CID 81436828
N-ethoxy-1-(4-fluoro-3-thiophen-2-ylphenyl)methanamine
CID 82709130
3-(naphthalen-2-ylmethylamino)pentanenitrile
CID 55101550
N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-4-methylaniline
CID 63420445
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(4-fluoro-3-thiophen-2-ylphenyl)methanamine
CID 71890514
N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 115656201
4-chloro-N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]aniline
CID 63422472
N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-4-methylpiperazin-1-amine
CID 83010258
N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 61104385
2-ethylsulfinyl-N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]ethanamine
CID 115627155
4-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]phenol
CID 61103429

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]pentanenitrile?
The IUPAC name of 3-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]pentanenitrile (CID 62646412) is 3-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]pentanenitrile.
What is the SMILES notation for 3-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]pentanenitrile?
The canonical SMILES for 3-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]pentanenitrile is CCC(CC#N)NCc1ccc(F)c(-c2cccs2)c1.
What is the InChIKey of 3-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]pentanenitrile?
The InChIKey is XCZNXZXFNKBJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2S/c1-2-13(7-8-18)19-11-12-5-6-15(17)14(10-12)16-4-3-9-20-16/h3-6,9-10,13,19H,2,7,11H2,1H3.
What are the key properties of 3-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]pentanenitrile?
3-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]pentanenitrile has a molecular weight of 288.39 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]pentanenitrile is sourced from PubChem (CID 62646412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).