3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile

C12H15FN2 — CID 107114325

IUPAC3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile
SMILESCCC(C)NCc1cccc(C#N)c1F
InChIInChI=1S/C12H15FN2/c1-3-9(2)15-8-11-6-4-5-10(7-14)12(11)13/h4-6,9,15H,3,8H2,1-2H3
InChIKeyMJKJLFCJYHSMOW-UHFFFAOYSA-N
MW206.26 g/mol
LogP2.59
Rot. Bonds4

About 3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile

3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile (PubChem CID 107114325) has the molecular formula C12H15FN2 and a molecular weight of 206.26 g/mol. Its IUPAC name is 3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile
PubChem CID107114325
Molecular FormulaC12H15FN2
Molecular Weight206.26 g/mol
Exact Mass206.12
IUPAC Name3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile
SMILESCCC(C)NCc1cccc(C#N)c1F
InChIInChI=1S/C12H15FN2/c1-3-9(2)15-8-11-6-4-5-10(7-14)12(11)13/h4-6,9,15H,3,8H2,1-2H3
InChIKeyMJKJLFCJYHSMOW-UHFFFAOYSA-N
XLogP2.59
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]benzonitrile
CID 103913767
2-fluoro-3-[[1-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 103912410
3-[(1-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
CID 104579614
2-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile
CID 107114493
2-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 103993742
2-fluoro-3-[(2-methylpropoxyamino)methyl]benzonitrile
CID 107114750
3-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile
CID 103578375
3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile
CID 107114552
2-fluoro-3-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]benzonitrile
CID 107114790
methyl 2-[(3-cyano-2-fluorophenyl)methylamino]-4-methylpentanoate
CID 107114513
3-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]-2-fluorobenzonitrile
CID 104579159
2-fluoro-3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]benzonitrile
CID 107114671

Frequently Asked Questions

What is the IUPAC name of 3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile (CID 107114325) is 3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile is CCC(C)NCc1cccc(C#N)c1F.
What is the InChIKey of 3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile?
The InChIKey is MJKJLFCJYHSMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2/c1-3-9(2)15-8-11-6-4-5-10(7-14)12(11)13/h4-6,9,15H,3,8H2,1-2H3.
What are the key properties of 3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile?
3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile has a molecular weight of 206.26 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107114325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).