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

C15H19ClFNO2 — CID 62538261

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine
SMILESFc1ccc(CNC2CCC3(CC2)OCCO3)cc1Cl
InChIInChI=1S/C15H19ClFNO2/c16-13-9-11(1-2-14(13)17)10-18-12-3-5-15(6-4-12)19-7-8-20-15/h1-2,9,12,18H,3-8,10H2
InChIKeyQWMLCEQFQDTIHW-UHFFFAOYSA-N
MW299.77 g/mol
LogP3.25
Rot. Bonds3

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

N-[(3-chloro-4-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 62538261) has the molecular formula C15H19ClFNO2 and a molecular weight of 299.77 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID62538261
Molecular FormulaC15H19ClFNO2
Molecular Weight299.77 g/mol
Exact Mass299.11
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine
SMILESFc1ccc(CNC2CCC3(CC2)OCCO3)cc1Cl
InChIInChI=1S/C15H19ClFNO2/c16-13-9-11(1-2-14(13)17)10-18-12-3-5-15(6-4-12)19-7-8-20-15/h1-2,9,12,18H,3-8,10H2
InChIKeyQWMLCEQFQDTIHW-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-4-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine (CID 62538261) is N-[(3-chloro-4-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine is Fc1ccc(CNC2CCC3(CC2)OCCO3)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is QWMLCEQFQDTIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO2/c16-13-9-11(1-2-14(13)17)10-18-12-3-5-15(6-4-12)19-7-8-20-15/h1-2,9,12,18H,3-8,10H2.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine?
N-[(3-chloro-4-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-4-fluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 62538261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).