3-[[(2,2-dimethylcyclopropyl)amino]methyl]-2-fluorobenzonitrile

C13H15FN2 — CID 107114531

IUPAC3-[[(2,2-dimethylcyclopropyl)amino]methyl]-2-fluorobenzonitrile
SMILESCC1(C)CC1NCc1cccc(C#N)c1F
InChIInChI=1S/C13H15FN2/c1-13(2)6-11(13)16-8-10-5-3-4-9(7-15)12(10)14/h3-5,11,16H,6,8H2,1-2H3
InChIKeyHUBVLHXKGQFPPA-UHFFFAOYSA-N
MW218.27 g/mol
LogP2.59
Rot. Bonds3

About 3-[[(2,2-dimethylcyclopropyl)amino]methyl]-2-fluorobenzonitrile

3-[[(2,2-dimethylcyclopropyl)amino]methyl]-2-fluorobenzonitrile (PubChem CID 107114531) has the molecular formula C13H15FN2 and a molecular weight of 218.27 g/mol. Its IUPAC name is 3-[[(2,2-dimethylcyclopropyl)amino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[(2,2-dimethylcyclopropyl)amino]methyl]-2-fluorobenzonitrile
PubChem CID107114531
Molecular FormulaC13H15FN2
Molecular Weight218.27 g/mol
Exact Mass218.12
IUPAC Name3-[[(2,2-dimethylcyclopropyl)amino]methyl]-2-fluorobenzonitrile
SMILESCC1(C)CC1NCc1cccc(C#N)c1F
InChIInChI=1S/C13H15FN2/c1-13(2)6-11(13)16-8-10-5-3-4-9(7-15)12(10)14/h3-5,11,16H,6,8H2,1-2H3
InChIKeyHUBVLHXKGQFPPA-UHFFFAOYSA-N
XLogP2.59
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]benzonitrile
CID 107114671
3-[(1-adamantylamino)methyl]-2-fluorobenzonitrile
CID 107114332
2-fluoro-3-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 107114810
3-[(1-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
CID 104579614
2-fluoro-3-[[(2-hydroxycycloheptyl)amino]methyl]benzonitrile
CID 107114776
2-fluoro-3-[[(2-methoxycyclopentyl)amino]methyl]benzonitrile
CID 107114541
2-fluoro-3-[[(1-propylpiperidin-4-yl)amino]methyl]benzonitrile
CID 107114501
3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile
CID 107114325
3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 107114329
3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-2-fluorobenzonitrile
CID 107114657
2-fluoro-3-[(2-methylpropoxyamino)methyl]benzonitrile
CID 107114750
3-[[(2-cyclopropyloxolan-3-yl)amino]methyl]-2-fluorobenzonitrile
CID 103580964

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,2-dimethylcyclopropyl)amino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[[(2,2-dimethylcyclopropyl)amino]methyl]-2-fluorobenzonitrile (CID 107114531) is 3-[[(2,2-dimethylcyclopropyl)amino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[(2,2-dimethylcyclopropyl)amino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[[(2,2-dimethylcyclopropyl)amino]methyl]-2-fluorobenzonitrile is CC1(C)CC1NCc1cccc(C#N)c1F.
What is the InChIKey of 3-[[(2,2-dimethylcyclopropyl)amino]methyl]-2-fluorobenzonitrile?
The InChIKey is HUBVLHXKGQFPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2/c1-13(2)6-11(13)16-8-10-5-3-4-9(7-15)12(10)14/h3-5,11,16H,6,8H2,1-2H3.
What are the key properties of 3-[[(2,2-dimethylcyclopropyl)amino]methyl]-2-fluorobenzonitrile?
3-[[(2,2-dimethylcyclopropyl)amino]methyl]-2-fluorobenzonitrile has a molecular weight of 218.27 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,2-dimethylcyclopropyl)amino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107114531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).