3-ethyl-5-(4-fluoro-3-methylphenyl)-3-azatricyclo[3.1.0.02,6]hexane

C14H16FN — CID 135292772

IUPAC3-ethyl-5-(4-fluoro-3-methylphenyl)-3-azatricyclo[3.1.0.02,6]hexane
SMILESCCN1CC2(c3ccc(F)c(C)c3)C3C1C32
InChIInChI=1S/C14H16FN/c1-3-16-7-14(11-12(14)13(11)16)9-4-5-10(15)8(2)6-9/h4-6,11-13H,3,7H2,1-2H3
InChIKeyDERJSRFIXRGSIM-UHFFFAOYSA-N
MW217.29 g/mol
LogP2.34
Rot. Bonds2

About 3-ethyl-5-(4-fluoro-3-methylphenyl)-3-azatricyclo[3.1.0.02,6]hexane

3-ethyl-5-(4-fluoro-3-methylphenyl)-3-azatricyclo[3.1.0.02,6]hexane (PubChem CID 135292772) has the molecular formula C14H16FN and a molecular weight of 217.29 g/mol. Its IUPAC name is 3-ethyl-5-(4-fluoro-3-methylphenyl)-3-azatricyclo[3.1.0.02,6]hexane.

Molecular Properties

Compound Name3-ethyl-5-(4-fluoro-3-methylphenyl)-3-azatricyclo[3.1.0.02,6]hexane
PubChem CID135292772
Molecular FormulaC14H16FN
Molecular Weight217.29 g/mol
Exact Mass217.13
IUPAC Name3-ethyl-5-(4-fluoro-3-methylphenyl)-3-azatricyclo[3.1.0.02,6]hexane
SMILESCCN1CC2(c3ccc(F)c(C)c3)C3C1C32
InChIInChI=1S/C14H16FN/c1-3-16-7-14(11-12(14)13(11)16)9-4-5-10(15)8(2)6-9/h4-6,11-13H,3,7H2,1-2H3
InChIKeyDERJSRFIXRGSIM-UHFFFAOYSA-N
XLogP2.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(4-fluoro-3-methylphenyl)-3-azatricyclo[3.1.0.02,6]hexane?
The IUPAC name of 3-ethyl-5-(4-fluoro-3-methylphenyl)-3-azatricyclo[3.1.0.02,6]hexane (CID 135292772) is 3-ethyl-5-(4-fluoro-3-methylphenyl)-3-azatricyclo[3.1.0.02,6]hexane.
What is the SMILES notation for 3-ethyl-5-(4-fluoro-3-methylphenyl)-3-azatricyclo[3.1.0.02,6]hexane?
The canonical SMILES for 3-ethyl-5-(4-fluoro-3-methylphenyl)-3-azatricyclo[3.1.0.02,6]hexane is CCN1CC2(c3ccc(F)c(C)c3)C3C1C32.
What is the InChIKey of 3-ethyl-5-(4-fluoro-3-methylphenyl)-3-azatricyclo[3.1.0.02,6]hexane?
The InChIKey is DERJSRFIXRGSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN/c1-3-16-7-14(11-12(14)13(11)16)9-4-5-10(15)8(2)6-9/h4-6,11-13H,3,7H2,1-2H3.
What are the key properties of 3-ethyl-5-(4-fluoro-3-methylphenyl)-3-azatricyclo[3.1.0.02,6]hexane?
3-ethyl-5-(4-fluoro-3-methylphenyl)-3-azatricyclo[3.1.0.02,6]hexane has a molecular weight of 217.29 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(4-fluoro-3-methylphenyl)-3-azatricyclo[3.1.0.02,6]hexane is sourced from PubChem (CID 135292772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).