fluorobenzene;N,3,3-trimethyl-1,5-dioxaspiro[5.5]undecan-11-amine

C18H28FNO2 — CID 172627578

IUPACfluorobenzene;N,3,3-trimethyl-1,5-dioxaspiro[5.5]undecan-11-amine
SMILESCNC1CCCCC12OCC(C)(C)CO2.Fc1ccccc1
InChIInChI=1S/C12H23NO2.C6H5F/c1-11(2)8-14-12(15-9-11)7-5-4-6-10(12)13-3;7-6-4-2-1-3-5-6/h10,13H,4-9H2,1-3H3;1-5H
InChIKeyNGMHTOVWAWQFJC-UHFFFAOYSA-N
MW309.42 g/mol
LogP3.74
Rot. Bonds1

About fluorobenzene;N,3,3-trimethyl-1,5-dioxaspiro[5.5]undecan-11-amine

fluorobenzene;N,3,3-trimethyl-1,5-dioxaspiro[5.5]undecan-11-amine (PubChem CID 172627578) has the molecular formula C18H28FNO2 and a molecular weight of 309.42 g/mol. Its IUPAC name is fluorobenzene;N,3,3-trimethyl-1,5-dioxaspiro[5.5]undecan-11-amine.

Molecular Properties

Compound Namefluorobenzene;N,3,3-trimethyl-1,5-dioxaspiro[5.5]undecan-11-amine
PubChem CID172627578
Molecular FormulaC18H28FNO2
Molecular Weight309.42 g/mol
Exact Mass309.21
IUPAC Namefluorobenzene;N,3,3-trimethyl-1,5-dioxaspiro[5.5]undecan-11-amine
SMILESCNC1CCCCC12OCC(C)(C)CO2.Fc1ccccc1
InChIInChI=1S/C12H23NO2.C6H5F/c1-11(2)8-14-12(15-9-11)7-5-4-6-10(12)13-3;7-6-4-2-1-3-5-6/h10,13H,4-9H2,1-3H3;1-5H
InChIKeyNGMHTOVWAWQFJC-UHFFFAOYSA-N
XLogP3.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of fluorobenzene;N,3,3-trimethyl-1,5-dioxaspiro[5.5]undecan-11-amine?
The IUPAC name of fluorobenzene;N,3,3-trimethyl-1,5-dioxaspiro[5.5]undecan-11-amine (CID 172627578) is fluorobenzene;N,3,3-trimethyl-1,5-dioxaspiro[5.5]undecan-11-amine.
What is the SMILES notation for fluorobenzene;N,3,3-trimethyl-1,5-dioxaspiro[5.5]undecan-11-amine?
The canonical SMILES for fluorobenzene;N,3,3-trimethyl-1,5-dioxaspiro[5.5]undecan-11-amine is CNC1CCCCC12OCC(C)(C)CO2.Fc1ccccc1.
What is the InChIKey of fluorobenzene;N,3,3-trimethyl-1,5-dioxaspiro[5.5]undecan-11-amine?
The InChIKey is NGMHTOVWAWQFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2.C6H5F/c1-11(2)8-14-12(15-9-11)7-5-4-6-10(12)13-3;7-6-4-2-1-3-5-6/h10,13H,4-9H2,1-3H3;1-5H.
What are the key properties of fluorobenzene;N,3,3-trimethyl-1,5-dioxaspiro[5.5]undecan-11-amine?
fluorobenzene;N,3,3-trimethyl-1,5-dioxaspiro[5.5]undecan-11-amine has a molecular weight of 309.42 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluorobenzene;N,3,3-trimethyl-1,5-dioxaspiro[5.5]undecan-11-amine is sourced from PubChem (CID 172627578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).