3-[2-(cyclohexen-1-yl)ethylamino]-5-fluorobenzonitrile

C15H17FN2 — CID 102815512

IUPAC3-[2-(cyclohexen-1-yl)ethylamino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(NCCC2=CCCCC2)c1
InChIInChI=1S/C15H17FN2/c16-14-8-13(11-17)9-15(10-14)18-7-6-12-4-2-1-3-5-12/h4,8-10,18H,1-3,5-7H2
InChIKeyUAJMHSWHPZDYQZ-UHFFFAOYSA-N
MW244.31 g/mol
LogP4.00
Rot. Bonds4

About 3-[2-(cyclohexen-1-yl)ethylamino]-5-fluorobenzonitrile

3-[2-(cyclohexen-1-yl)ethylamino]-5-fluorobenzonitrile (PubChem CID 102815512) has the molecular formula C15H17FN2 and a molecular weight of 244.31 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethylamino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethylamino]-5-fluorobenzonitrile
PubChem CID102815512
Molecular FormulaC15H17FN2
Molecular Weight244.31 g/mol
Exact Mass244.14
IUPAC Name3-[2-(cyclohexen-1-yl)ethylamino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(NCCC2=CCCCC2)c1
InChIInChI=1S/C15H17FN2/c16-14-8-13(11-17)9-15(10-14)18-7-6-12-4-2-1-3-5-12/h4,8-10,18H,1-3,5-7H2
InChIKeyUAJMHSWHPZDYQZ-UHFFFAOYSA-N
XLogP4.00
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(cyclohexen-1-yl)ethylamino]benzonitrile
CID 84617985
2-[2-(cyclopenten-1-yl)ethylamino]-6-methylpyridine-4-carbonitrile
CID 106173577
3-(2-cyclobutylethylamino)-5-fluorobenzonitrile
CID 102817361
N-(3-cyanophenyl)-5-[2-(cyclohexen-1-yl)ethylamino]pyridine-2-carboxamide
CID 109183818
4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile
CID 28620853
3-fluoro-5-(3,3,3-trifluoropropylamino)benzonitrile
CID 70982475
N-(3-cyanophenyl)-5-[2-(cyclohexen-1-yl)ethylamino]pyrazine-2-carboxamide
CID 109275644
3-[2-(ethylamino)ethylamino]-5-fluorobenzonitrile
CID 102818911
2-[2-(cyclohexen-1-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 63509946
5-chloro-2-[2-(cyclohexen-1-yl)ethylamino]benzonitrile
CID 63510110
3-[2-(cyclohexen-1-yl)ethylamino]pyrazine-2-carbonitrile
CID 55110800
3-fluoro-5-(pent-4-ynylamino)benzonitrile
CID 106222300

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethylamino]-5-fluorobenzonitrile?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethylamino]-5-fluorobenzonitrile (CID 102815512) is 3-[2-(cyclohexen-1-yl)ethylamino]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethylamino]-5-fluorobenzonitrile?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethylamino]-5-fluorobenzonitrile is N#Cc1cc(F)cc(NCCC2=CCCCC2)c1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethylamino]-5-fluorobenzonitrile?
The InChIKey is UAJMHSWHPZDYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2/c16-14-8-13(11-17)9-15(10-14)18-7-6-12-4-2-1-3-5-12/h4,8-10,18H,1-3,5-7H2.
What are the key properties of 3-[2-(cyclohexen-1-yl)ethylamino]-5-fluorobenzonitrile?
3-[2-(cyclohexen-1-yl)ethylamino]-5-fluorobenzonitrile has a molecular weight of 244.31 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethylamino]-5-fluorobenzonitrile is sourced from PubChem (CID 102815512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).