2-[(2,2-dicyclopropylethylamino)methyl]-4-fluorobenzonitrile

C16H19FN2 — CID 107904450

IUPAC2-[(2,2-dicyclopropylethylamino)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CNCC(C1CC1)C1CC1
InChIInChI=1S/C16H19FN2/c17-15-6-5-13(8-18)14(7-15)9-19-10-16(11-1-2-11)12-3-4-12/h5-7,11-12,16,19H,1-4,9-10H2
InChIKeyHXOPFYGTKNDULB-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.22
Rot. Bonds6

About 2-[(2,2-dicyclopropylethylamino)methyl]-4-fluorobenzonitrile

2-[(2,2-dicyclopropylethylamino)methyl]-4-fluorobenzonitrile (PubChem CID 107904450) has the molecular formula C16H19FN2 and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-[(2,2-dicyclopropylethylamino)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(2,2-dicyclopropylethylamino)methyl]-4-fluorobenzonitrile
PubChem CID107904450
Molecular FormulaC16H19FN2
Molecular Weight258.34 g/mol
Exact Mass258.15
IUPAC Name2-[(2,2-dicyclopropylethylamino)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CNCC(C1CC1)C1CC1
InChIInChI=1S/C16H19FN2/c17-15-6-5-13(8-18)14(7-15)9-19-10-16(11-1-2-11)12-3-4-12/h5-7,11-12,16,19H,1-4,9-10H2
InChIKeyHXOPFYGTKNDULB-UHFFFAOYSA-N
XLogP3.22
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[[(1R)-1-cycloheptylethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904611
2-[(cycloheptylamino)methyl]-4-fluorobenzonitrile
CID 107903846
2-[(2-cyano-5-fluorophenyl)methylamino]-N-cyclopropylacetamide
CID 107903904
4-fluoro-2-[(2,3,3-trimethylbutylamino)methyl]benzonitrile
CID 107904704
2-[(1-cyclopropylpropan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 107904345
4-fluoro-2-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]benzonitrile
CID 107903932
4-fluoro-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile
CID 107904494
4-fluoro-2-[[2-(4-fluorophenyl)ethylamino]methyl]benzonitrile
CID 107903670
2-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzonitrile
CID 103760699
2-[[(3,4-dimethylcyclohexyl)amino]methyl]-4-fluorobenzonitrile
CID 107904394
2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384
4-fluoro-2-[(2-methylprop-2-enylamino)methyl]benzonitrile
CID 107904916

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dicyclopropylethylamino)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(2,2-dicyclopropylethylamino)methyl]-4-fluorobenzonitrile (CID 107904450) is 2-[(2,2-dicyclopropylethylamino)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(2,2-dicyclopropylethylamino)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(2,2-dicyclopropylethylamino)methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1CNCC(C1CC1)C1CC1.
What is the InChIKey of 2-[(2,2-dicyclopropylethylamino)methyl]-4-fluorobenzonitrile?
The InChIKey is HXOPFYGTKNDULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2/c17-15-6-5-13(8-18)14(7-15)9-19-10-16(11-1-2-11)12-3-4-12/h5-7,11-12,16,19H,1-4,9-10H2.
What are the key properties of 2-[(2,2-dicyclopropylethylamino)methyl]-4-fluorobenzonitrile?
2-[(2,2-dicyclopropylethylamino)methyl]-4-fluorobenzonitrile has a molecular weight of 258.34 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dicyclopropylethylamino)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107904450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).