4-fluoro-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile

C16H21FN2 — CID 107904494

IUPAC4-fluoro-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile
SMILESCC1(C)C(CNCc2cc(F)ccc2C#N)C1(C)C
InChIInChI=1S/C16H21FN2/c1-15(2)14(16(15,3)4)10-19-9-12-7-13(17)6-5-11(12)8-18/h5-7,14,19H,9-10H2,1-4H3
InChIKeyDWGZDYLXTBWAOZ-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.47
Rot. Bonds4

About 4-fluoro-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile

4-fluoro-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile (PubChem CID 107904494) has the molecular formula C16H21FN2 and a molecular weight of 260.36 g/mol. Its IUPAC name is 4-fluoro-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile
PubChem CID107904494
Molecular FormulaC16H21FN2
Molecular Weight260.36 g/mol
Exact Mass260.17
IUPAC Name4-fluoro-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile
SMILESCC1(C)C(CNCc2cc(F)ccc2C#N)C1(C)C
InChIInChI=1S/C16H21FN2/c1-15(2)14(16(15,3)4)10-19-9-12-7-13(17)6-5-11(12)8-18/h5-7,14,19H,9-10H2,1-4H3
InChIKeyDWGZDYLXTBWAOZ-UHFFFAOYSA-N
XLogP3.47
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79352064
4-fluoro-2-[(octylamino)methyl]benzonitrile
CID 107904656
2-[(decylamino)methyl]-4-fluorobenzonitrile
CID 107904517
4-fluoro-2-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]benzonitrile
CID 107903932
2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384
4-fluoro-2-[(2-methylprop-2-enylamino)methyl]benzonitrile
CID 107904916
2-[(2,2-dicyclopropylethylamino)methyl]-4-fluorobenzonitrile
CID 107904450
4-fluoro-2-[(2,3,3-trimethylbutylamino)methyl]benzonitrile
CID 107904704
4-fluoro-2-[[2-(4-fluorophenyl)ethylamino]methyl]benzonitrile
CID 107903670
4-fluoro-2-[(3-propoxypropylamino)methyl]benzonitrile
CID 107904680
2-[[(1-cyclopropylpyrrolidin-3-yl)methylamino]methyl]-4-fluorobenzonitrile
CID 107903968
4-fluoro-2-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
CID 106372344

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile (CID 107904494) is 4-fluoro-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile is CC1(C)C(CNCc2cc(F)ccc2C#N)C1(C)C.
What is the InChIKey of 4-fluoro-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile?
The InChIKey is DWGZDYLXTBWAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2/c1-15(2)14(16(15,3)4)10-19-9-12-7-13(17)6-5-11(12)8-18/h5-7,14,19H,9-10H2,1-4H3.
What are the key properties of 4-fluoro-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile?
4-fluoro-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile has a molecular weight of 260.36 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 107904494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).