N-[(3-chloro-2-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine

C15H19ClFNO2 — CID 86779123

IUPACN-[(3-chloro-2-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine
SMILESFc1c(Cl)cccc1CNC1CCC2(CC1)OCCO2
InChIInChI=1S/C15H19ClFNO2/c16-13-3-1-2-11(14(13)17)10-18-12-4-6-15(7-5-12)19-8-9-20-15/h1-3,12,18H,4-10H2
InChIKeyFKZUSHCESSMNEL-UHFFFAOYSA-N
MW299.77 g/mol
LogP3.25
Rot. Bonds3

About N-[(3-chloro-2-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine

N-[(3-chloro-2-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 86779123) has the molecular formula C15H19ClFNO2 and a molecular weight of 299.77 g/mol. Its IUPAC name is N-[(3-chloro-2-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound NameN-[(3-chloro-2-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID86779123
Molecular FormulaC15H19ClFNO2
Molecular Weight299.77 g/mol
Exact Mass299.11
IUPAC NameN-[(3-chloro-2-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine
SMILESFc1c(Cl)cccc1CNC1CCC2(CC1)OCCO2
InChIInChI=1S/C15H19ClFNO2/c16-13-3-1-2-11(14(13)17)10-18-12-4-6-15(7-5-12)19-8-9-20-15/h1-3,12,18H,4-10H2
InChIKeyFKZUSHCESSMNEL-UHFFFAOYSA-N
XLogP3.25
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine (CID 86779123) is N-[(3-chloro-2-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for N-[(3-chloro-2-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for N-[(3-chloro-2-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine is Fc1c(Cl)cccc1CNC1CCC2(CC1)OCCO2.
What is the InChIKey of N-[(3-chloro-2-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is FKZUSHCESSMNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO2/c16-13-3-1-2-11(14(13)17)10-18-12-4-6-15(7-5-12)19-8-9-20-15/h1-3,12,18H,4-10H2.
What are the key properties of N-[(3-chloro-2-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine?
N-[(3-chloro-2-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 299.77 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 86779123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).