2-[[tert-butyl(methyl)amino]methyl]-6-fluorobenzonitrile

C13H17FN2 — CID 134586202

IUPAC2-[[tert-butyl(methyl)amino]methyl]-6-fluorobenzonitrile
SMILESCN(Cc1cccc(F)c1C#N)C(C)(C)C
InChIInChI=1S/C13H17FN2/c1-13(2,3)16(4)9-10-6-5-7-12(14)11(10)8-15/h5-7H,9H2,1-4H3
InChIKeyINXZFSBJIFRDFR-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.93
Rot. Bonds2

About 2-[[tert-butyl(methyl)amino]methyl]-6-fluorobenzonitrile

2-[[tert-butyl(methyl)amino]methyl]-6-fluorobenzonitrile (PubChem CID 134586202) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-[[tert-butyl(methyl)amino]methyl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[tert-butyl(methyl)amino]methyl]-6-fluorobenzonitrile
PubChem CID134586202
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Name2-[[tert-butyl(methyl)amino]methyl]-6-fluorobenzonitrile
SMILESCN(Cc1cccc(F)c1C#N)C(C)(C)C
InChIInChI=1S/C13H17FN2/c1-13(2,3)16(4)9-10-6-5-7-12(14)11(10)8-15/h5-7H,9H2,1-4H3
InChIKeyINXZFSBJIFRDFR-UHFFFAOYSA-N
XLogP2.93
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-bromo-3-fluorophenyl)methyl]-N,2-dimethylpropan-2-amine
CID 131067793
2-[(2-cyano-3-fluorophenyl)methyl]-6-fluorobenzonitrile
CID 167304274
2-[[cyclopropylmethyl(methyl)amino]methyl]-6-fluorobenzonitrile
CID 146425373
[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl carbamate
CID 174983997
2-[(2-aminophenyl)methyl-propylamino]-6-fluorobenzonitrile
CID 60877231
2-fluoro-6-[(4-fluorophenyl)methyl-methylamino]benzonitrile
CID 78911019
2-[(2S)-2-amino-1-hydroxypropan-2-yl]-6-fluorobenzonitrile
CID 55274776
2-fluoro-6-[(2-fluorophenyl)methylamino]benzonitrile
CID 43399512
2-[(5-bromofuran-2-yl)methyl-methylamino]-6-fluorobenzonitrile
CID 55680940
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-6-fluorobenzonitrile
CID 55432021
2-fluoro-6-(2-methylbutan-2-yloxy)benzonitrile
CID 79513130
2-(3,3-dimethylbutoxy)-6-fluorobenzonitrile
CID 79513134

Frequently Asked Questions

What is the IUPAC name of 2-[[tert-butyl(methyl)amino]methyl]-6-fluorobenzonitrile?
The IUPAC name of 2-[[tert-butyl(methyl)amino]methyl]-6-fluorobenzonitrile (CID 134586202) is 2-[[tert-butyl(methyl)amino]methyl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[[tert-butyl(methyl)amino]methyl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[[tert-butyl(methyl)amino]methyl]-6-fluorobenzonitrile is CN(Cc1cccc(F)c1C#N)C(C)(C)C.
What is the InChIKey of 2-[[tert-butyl(methyl)amino]methyl]-6-fluorobenzonitrile?
The InChIKey is INXZFSBJIFRDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2/c1-13(2,3)16(4)9-10-6-5-7-12(14)11(10)8-15/h5-7H,9H2,1-4H3.
What are the key properties of 2-[[tert-butyl(methyl)amino]methyl]-6-fluorobenzonitrile?
2-[[tert-butyl(methyl)amino]methyl]-6-fluorobenzonitrile has a molecular weight of 220.29 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[tert-butyl(methyl)amino]methyl]-6-fluorobenzonitrile is sourced from PubChem (CID 134586202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).