3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile

C13H15FN2 — CID 107114649

IUPAC3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CNCCC2CC2)c1F
InChIInChI=1S/C13H15FN2/c14-13-11(8-15)2-1-3-12(13)9-16-7-6-10-4-5-10/h1-3,10,16H,4-7,9H2
InChIKeyXABWWVONXGMCSE-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.59
Rot. Bonds5

About 3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile

3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile (PubChem CID 107114649) has the molecular formula C13H15FN2 and a molecular weight of 218.28 g/mol. Its IUPAC name is 3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
PubChem CID107114649
Molecular FormulaC13H15FN2
Molecular Weight218.28 g/mol
Exact Mass218.12
IUPAC Name3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CNCCC2CC2)c1F
InChIInChI=1S/C13H15FN2/c14-13-11(8-15)2-1-3-12(13)9-16-7-6-10-4-5-10/h1-3,10,16H,4-7,9H2
InChIKeyXABWWVONXGMCSE-UHFFFAOYSA-N
XLogP2.59
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
CID 107114440
3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 107114329
2-fluoro-3-[[(4-methylcyclohexyl)methylamino]methyl]benzonitrile
CID 107114585
2-fluoro-3-[[(3-hydroxycyclobutyl)methylamino]methyl]benzonitrile
CID 107114660
2-fluoro-3-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 107114810
3-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107114880
5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107880286
2-fluoro-3-[2-(4-prop-2-enylcyclohexyl)ethyl]benzonitrile
CID 70178855
3-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]-2-fluorobenzonitrile
CID 107114601
3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-fluorobenzonitrile
CID 106046977
2-cyclobutyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349447
2-fluoro-3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile
CID 107114854

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile (CID 107114649) is 3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile is N#Cc1cccc(CNCCC2CC2)c1F.
What is the InChIKey of 3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile?
The InChIKey is XABWWVONXGMCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2/c14-13-11(8-15)2-1-3-12(13)9-16-7-6-10-4-5-10/h1-3,10,16H,4-7,9H2.
What are the key properties of 3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile?
3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile has a molecular weight of 218.28 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107114649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).