2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-fluorobenzonitrile

C15H21FN2 — CID 103760632

IUPAC2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-fluorobenzonitrile
SMILESCC(N(C)Cc1cc(F)ccc1C#N)C(C)(C)C
InChIInChI=1S/C15H21FN2/c1-11(15(2,3)4)18(5)10-13-8-14(16)7-6-12(13)9-17/h6-8,11H,10H2,1-5H3
InChIKeyLHFOGELANQQHEL-UHFFFAOYSA-N
MW248.34 g/mol
LogP3.56
Rot. Bonds3

About 2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-fluorobenzonitrile

2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-fluorobenzonitrile (PubChem CID 103760632) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-fluorobenzonitrile
PubChem CID103760632
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-fluorobenzonitrile
SMILESCC(N(C)Cc1cc(F)ccc1C#N)C(C)(C)C
InChIInChI=1S/C15H21FN2/c1-11(15(2,3)4)18(5)10-13-8-14(16)7-6-12(13)9-17/h6-8,11H,10H2,1-5H3
InChIKeyLHFOGELANQQHEL-UHFFFAOYSA-N
XLogP3.56
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384
4-fluoro-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzonitrile
CID 103760660
2-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzonitrile
CID 103760699
4-fluoro-2-[[methyl(2-methylbutyl)amino]methyl]benzonitrile
CID 103760781
4-fluoro-2-[(2,3,3-trimethylbutylamino)methyl]benzonitrile
CID 107904704
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775
4-fluoro-2-(propan-2-yloxymethyl)benzonitrile
CID 107903297
2-[[benzyl(propan-2-yl)amino]methyl]-4-fluorobenzonitrile
CID 103760606
2-[[cyclohexyl(methyl)amino]methyl]-4-fluorobenzonitrile
CID 103760538
2-[[cyanomethyl(ethyl)amino]methyl]-4-fluorobenzonitrile
CID 103760707
3-[(2,5-difluorophenyl)methyl-methylamino]butanenitrile
CID 55218439
2-[[butan-2-yl(2-methoxyethyl)amino]methyl]-4-fluorobenzonitrile
CID 103760655

Frequently Asked Questions

What is the IUPAC name of 2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-fluorobenzonitrile (CID 103760632) is 2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-fluorobenzonitrile is CC(N(C)Cc1cc(F)ccc1C#N)C(C)(C)C.
What is the InChIKey of 2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-fluorobenzonitrile?
The InChIKey is LHFOGELANQQHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2/c1-11(15(2,3)4)18(5)10-13-8-14(16)7-6-12(13)9-17/h6-8,11H,10H2,1-5H3.
What are the key properties of 2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-fluorobenzonitrile?
2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-fluorobenzonitrile has a molecular weight of 248.34 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 103760632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).