N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

C18H23ClF4N2O3 — CID 161146328

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCN(Cc1ccc(F)cc1Cl)C1COC2(CCNCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22ClFN2O.C2HF3O2/c1-20(10-12-2-3-13(18)8-15(12)17)14-9-16(21-11-14)4-6-19-7-5-16;3-2(4,5)1(6)7/h2-3,8,14,19H,4-7,9-11H2,1H3;(H,6,7)
InChIKeyXFANGVHYGMSEFT-UHFFFAOYSA-N
MW426.84 g/mol
LogP3.46
Rot. Bonds3

About N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 161146328) has the molecular formula C18H23ClF4N2O3 and a molecular weight of 426.84 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID161146328
Molecular FormulaC18H23ClF4N2O3
Molecular Weight426.84 g/mol
Exact Mass426.13
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCN(Cc1ccc(F)cc1Cl)C1COC2(CCNCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22ClFN2O.C2HF3O2/c1-20(10-12-2-3-13(18)8-15(12)17)14-9-16(21-11-14)4-6-19-7-5-16;3-2(4,5)1(6)7/h2-3,8,14,19H,4-7,9-11H2,1H3;(H,6,7)
InChIKeyXFANGVHYGMSEFT-UHFFFAOYSA-N
XLogP3.46
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.84
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (CID 161146328) is N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is CN(Cc1ccc(F)cc1Cl)C1COC2(CCNCC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is XFANGVHYGMSEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2O.C2HF3O2/c1-20(10-12-2-3-13(18)8-15(12)17)14-9-16(21-11-14)4-6-19-7-5-16;3-2(4,5)1(6)7/h2-3,8,14,19H,4-7,9-11H2,1H3;(H,6,7).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 426.84 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161146328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).