5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile

C13H15FN2 — CID 107880286

IUPAC5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CNCCC2CC2)ccc1F
InChIInChI=1S/C13H15FN2/c14-13-4-3-11(7-12(13)8-15)9-16-6-5-10-1-2-10/h3-4,7,10,16H,1-2,5-6,9H2
InChIKeyCYRCSJPQDHQPIF-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.59
Rot. Bonds5

About 5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile

5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile (PubChem CID 107880286) has the molecular formula C13H15FN2 and a molecular weight of 218.28 g/mol. Its IUPAC name is 5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
PubChem CID107880286
Molecular FormulaC13H15FN2
Molecular Weight218.28 g/mol
Exact Mass218.12
IUPAC Name5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CNCCC2CC2)ccc1F
InChIInChI=1S/C13H15FN2/c14-13-4-3-11(7-12(13)8-15)9-16-6-5-10-1-2-10/h3-4,7,10,16H,1-2,5-6,9H2
InChIKeyCYRCSJPQDHQPIF-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

5-[(3-cyclopropylpropylamino)methyl]-2-fluorobenzonitrile
CID 114012165
2-fluoro-5-[[2-(3-methylcyclohexyl)ethylamino]methyl]benzonitrile
CID 107880249
5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880474
2-fluoro-5-[[(4-propylcyclohexyl)amino]methyl]benzonitrile
CID 107880140
2-cyclopentyl-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 60732970
2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile
CID 114158527
2-fluoro-5-[(pent-3-ynylamino)methyl]benzonitrile
CID 107880493
5-[[2-(azepan-1-yl)ethylamino]methyl]-2-fluorobenzonitrile
CID 107936212
2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 107880243
2-fluoro-5-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 107880435
5-[(dicyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 103758329
4-[(3-cyano-4-fluorophenyl)methylamino]butanoic acid
CID 107882873

Frequently Asked Questions

What is the IUPAC name of 5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile (CID 107880286) is 5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile is N#Cc1cc(CNCCC2CC2)ccc1F.
What is the InChIKey of 5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile?
The InChIKey is CYRCSJPQDHQPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2/c14-13-4-3-11(7-12(13)8-15)9-16-6-5-10-1-2-10/h3-4,7,10,16H,1-2,5-6,9H2.
What are the key properties of 5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile?
5-[(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 5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107880286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).