5-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile

C14H19FN2 — CID 107880595

IUPAC5-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile
SMILESCCC(C)(C)CNCc1ccc(F)c(C#N)c1
InChIInChI=1S/C14H19FN2/c1-4-14(2,3)10-17-9-11-5-6-13(15)12(7-11)8-16/h5-7,17H,4,9-10H2,1-3H3
InChIKeyQPPGOIJNFUMAJM-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.22
Rot. Bonds5

About 5-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile

5-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile (PubChem CID 107880595) has the molecular formula C14H19FN2 and a molecular weight of 234.32 g/mol. Its IUPAC name is 5-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile
PubChem CID107880595
Molecular FormulaC14H19FN2
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Name5-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile
SMILESCCC(C)(C)CNCc1ccc(F)c(C#N)c1
InChIInChI=1S/C14H19FN2/c1-4-14(2,3)10-17-9-11-5-6-13(15)12(7-11)8-16/h5-7,17H,4,9-10H2,1-3H3
InChIKeyQPPGOIJNFUMAJM-UHFFFAOYSA-N
XLogP3.22
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-2-fluorobenzonitrile
CID 106251658
5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880474
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,2-dimethylbutan-1-amine
CID 103460427
N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103698815
2-fluoro-5-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]benzonitrile
CID 107880610
3-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107114880
5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107880286
2-fluoro-5-[(pent-3-ynylamino)methyl]benzonitrile
CID 107880493
5-[(2-ethylsulfinylethylamino)methyl]-2-fluorobenzonitrile
CID 114012158
N-[(3-cyano-4-fluorophenyl)methyl]formamide
CID 87090895
5-[(2,2-dimethylhydrazinyl)methyl]-2-fluorobenzonitrile
CID 107880389
2-fluoro-5-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 107880435

Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile (CID 107880595) is 5-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile is CCC(C)(C)CNCc1ccc(F)c(C#N)c1.
What is the InChIKey of 5-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile?
The InChIKey is QPPGOIJNFUMAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2/c1-4-14(2,3)10-17-9-11-5-6-13(15)12(7-11)8-16/h5-7,17H,4,9-10H2,1-3H3.
What are the key properties of 5-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile?
5-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile has a molecular weight of 234.32 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107880595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).