2-fluoro-5-[[2-(3-methylcyclohexyl)ethylamino]methyl]benzonitrile

C17H23FN2 — CID 107880249

IUPAC2-fluoro-5-[[2-(3-methylcyclohexyl)ethylamino]methyl]benzonitrile
SMILESCC1CCCC(CCNCc2ccc(F)c(C#N)c2)C1
InChIInChI=1S/C17H23FN2/c1-13-3-2-4-14(9-13)7-8-20-12-15-5-6-17(18)16(10-15)11-19/h5-6,10,13-14,20H,2-4,7-9,12H2,1H3
InChIKeyJOXKMFFGGVTDDD-UHFFFAOYSA-N
MW274.38 g/mol
LogP4.00
Rot. Bonds5

About 2-fluoro-5-[[2-(3-methylcyclohexyl)ethylamino]methyl]benzonitrile

2-fluoro-5-[[2-(3-methylcyclohexyl)ethylamino]methyl]benzonitrile (PubChem CID 107880249) has the molecular formula C17H23FN2 and a molecular weight of 274.38 g/mol. Its IUPAC name is 2-fluoro-5-[[2-(3-methylcyclohexyl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[2-(3-methylcyclohexyl)ethylamino]methyl]benzonitrile
PubChem CID107880249
Molecular FormulaC17H23FN2
Molecular Weight274.38 g/mol
Exact Mass274.18
IUPAC Name2-fluoro-5-[[2-(3-methylcyclohexyl)ethylamino]methyl]benzonitrile
SMILESCC1CCCC(CCNCc2ccc(F)c(C#N)c2)C1
InChIInChI=1S/C17H23FN2/c1-13-3-2-4-14(9-13)7-8-20-12-15-5-6-17(18)16(10-15)11-19/h5-6,10,13-14,20H,2-4,7-9,12H2,1H3
InChIKeyJOXKMFFGGVTDDD-UHFFFAOYSA-N
XLogP4.00
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 54.00
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-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107880286
5-[(3-cyclopropylpropylamino)methyl]-2-fluorobenzonitrile
CID 114012165
2-fluoro-5-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 107880435
2-cyclopentyl-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 60732970
5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880474
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-[(4-methylsulfanylbutylamino)methyl]benzonitrile
CID 114012155
N-[2-[(3-cyano-4-fluorophenyl)methylamino]ethyl]methanesulfonamide
CID 107880066
4-fluoro-2-[[2-(3-methylcyclohexyl)ethylamino]methyl]phenol
CID 107694453
2-fluoro-5-[[(4-propylcyclohexyl)amino]methyl]benzonitrile
CID 107880140

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[2-(3-methylcyclohexyl)ethylamino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[2-(3-methylcyclohexyl)ethylamino]methyl]benzonitrile (CID 107880249) is 2-fluoro-5-[[2-(3-methylcyclohexyl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[2-(3-methylcyclohexyl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[2-(3-methylcyclohexyl)ethylamino]methyl]benzonitrile is CC1CCCC(CCNCc2ccc(F)c(C#N)c2)C1.
What is the InChIKey of 2-fluoro-5-[[2-(3-methylcyclohexyl)ethylamino]methyl]benzonitrile?
The InChIKey is JOXKMFFGGVTDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2/c1-13-3-2-4-14(9-13)7-8-20-12-15-5-6-17(18)16(10-15)11-19/h5-6,10,13-14,20H,2-4,7-9,12H2,1H3.
What are the key properties of 2-fluoro-5-[[2-(3-methylcyclohexyl)ethylamino]methyl]benzonitrile?
2-fluoro-5-[[2-(3-methylcyclohexyl)ethylamino]methyl]benzonitrile has a molecular weight of 274.38 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[2-(3-methylcyclohexyl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 107880249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).