N-[(3-chloro-4-fluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine

C22H26ClFN2O2 — CID 166625740

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
SMILESFc1ccc(CNCC[C@@]2(c3ccccn3)CCOC3(CCOC3)C2)cc1Cl
InChIInChI=1S/C22H26ClFN2O2/c23-18-13-17(4-5-19(18)24)14-25-10-6-21(20-3-1-2-9-26-20)7-12-28-22(15-21)8-11-27-16-22/h1-5,9,13,25H,6-8,10-12,14-16H2/t21-,22?/m1/s1
InChIKeyBUCHNFGHUDYZGD-ZMFCMNQTSA-N
MW404.91 g/mol
LogP4.26
Rot. Bonds6

About N-[(3-chloro-4-fluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine

N-[(3-chloro-4-fluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine (PubChem CID 166625740) has the molecular formula C22H26ClFN2O2 and a molecular weight of 404.91 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
PubChem CID166625740
Molecular FormulaC22H26ClFN2O2
Molecular Weight404.91 g/mol
Exact Mass404.17
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
SMILESFc1ccc(CNCC[C@@]2(c3ccccn3)CCOC3(CCOC3)C2)cc1Cl
InChIInChI=1S/C22H26ClFN2O2/c23-18-13-17(4-5-19(18)24)14-25-10-6-21(20-3-1-2-9-26-20)7-12-28-22(15-21)8-11-27-16-22/h1-5,9,13,25H,6-8,10-12,14-16H2/t21-,22?/m1/s1
InChIKeyBUCHNFGHUDYZGD-ZMFCMNQTSA-N
XLogP4.26
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.91
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine (CID 166625740) is N-[(3-chloro-4-fluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine is Fc1ccc(CNCC[C@@]2(c3ccccn3)CCOC3(CCOC3)C2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
The InChIKey is BUCHNFGHUDYZGD-ZMFCMNQTSA-N. The full InChI is InChI=1S/C22H26ClFN2O2/c23-18-13-17(4-5-19(18)24)14-25-10-6-21(20-3-1-2-9-26-20)7-12-28-22(15-21)8-11-27-16-22/h1-5,9,13,25H,6-8,10-12,14-16H2/t21-,22?/m1/s1.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
N-[(3-chloro-4-fluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine has a molecular weight of 404.91 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine is sourced from PubChem (CID 166625740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).