N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-amine

C18H24F3NO4 — CID 119106747

IUPACN-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCOC1=C(C=CC(=C1)CNC2CCC3(CC2)OCCO3)OCC(F)(F)F
InChIInChI=1S/C18H24F3NO4/c1-23-16-10-13(2-3-15(16)24-12-18(19,20)21)11-22-14-4-6-17(7-5-14)25-8-9-26-17/h2-3,10,14,22H,4-9,11-12H2,1H3
InChIKeyHJADDFLYTBSCSN-UHFFFAOYSA-N
MW375.40 g/mol
LogP3.10
Rot. Bonds6

About N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-amine

N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 119106747) has the molecular formula C18H24F3NO4 and a molecular weight of 375.40 g/mol. Its IUPAC name is N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound NameN-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID119106747
Molecular FormulaC18H24F3NO4
Molecular Weight375.40 g/mol
Exact Mass375.17
IUPAC NameN-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCOC1=C(C=CC(=C1)CNC2CCC3(CC2)OCCO3)OCC(F)(F)F
InChIInChI=1S/C18H24F3NO4/c1-23-16-10-13(2-3-15(16)24-12-18(19,20)21)11-22-14-4-6-17(7-5-14)25-8-9-26-17/h2-3,10,14,22H,4-9,11-12H2,1H3
InChIKeyHJADDFLYTBSCSN-UHFFFAOYSA-N
XLogP3.10
TPSA49.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity433

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-amine (CID 119106747) is N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-amine is COC1=C(C=CC(=C1)CNC2CCC3(CC2)OCCO3)OCC(F)(F)F.
What is the InChIKey of N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is HJADDFLYTBSCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO4/c1-23-16-10-13(2-3-15(16)24-12-18(19,20)21)11-22-14-4-6-17(7-5-14)25-8-9-26-17/h2-3,10,14,22H,4-9,11-12H2,1H3.
What are the key properties of N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-amine?
N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 375.40 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 119106747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).