N-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,2-trifluoro-N-[(1S)-1-phenylethyl]acetamide

C18H22F3NO3 — CID 86609653

IUPACN-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,2-trifluoro-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@@H](c1ccccc1)N(C(=O)C(F)(F)F)C1CCC2(CC1)OCCO2
InChIInChI=1S/C18H22F3NO3/c1-13(14-5-3-2-4-6-14)22(16(23)18(19,20)21)15-7-9-17(10-8-15)24-11-12-25-17/h2-6,13,15H,7-12H2,1H3/t13-/m0/s1
InChIKeyKMHGMMRSDZEUMJ-ZDUSSCGKSA-N
MW357.37 g/mol
LogP3.82
Rot. Bonds3

About N-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,2-trifluoro-N-[(1S)-1-phenylethyl]acetamide

N-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,2-trifluoro-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 86609653) has the molecular formula C18H22F3NO3 and a molecular weight of 357.37 g/mol. Its IUPAC name is N-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,2-trifluoro-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound NameN-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,2-trifluoro-N-[(1S)-1-phenylethyl]acetamide
PubChem CID86609653
Molecular FormulaC18H22F3NO3
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC NameN-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,2-trifluoro-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@@H](c1ccccc1)N(C(=O)C(F)(F)F)C1CCC2(CC1)OCCO2
InChIInChI=1S/C18H22F3NO3/c1-13(14-5-3-2-4-6-14)22(16(23)18(19,20)21)15-7-9-17(10-8-15)24-11-12-25-17/h2-6,13,15H,7-12H2,1H3/t13-/m0/s1
InChIKeyKMHGMMRSDZEUMJ-ZDUSSCGKSA-N
XLogP3.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,2-trifluoro-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of N-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,2-trifluoro-N-[(1S)-1-phenylethyl]acetamide (CID 86609653) is N-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,2-trifluoro-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for N-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,2-trifluoro-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for N-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,2-trifluoro-N-[(1S)-1-phenylethyl]acetamide is C[C@@H](c1ccccc1)N(C(=O)C(F)(F)F)C1CCC2(CC1)OCCO2.
What is the InChIKey of N-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,2-trifluoro-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is KMHGMMRSDZEUMJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22F3NO3/c1-13(14-5-3-2-4-6-14)22(16(23)18(19,20)21)15-7-9-17(10-8-15)24-11-12-25-17/h2-6,13,15H,7-12H2,1H3/t13-/m0/s1.
What are the key properties of N-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,2-trifluoro-N-[(1S)-1-phenylethyl]acetamide?
N-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,2-trifluoro-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 357.37 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxaspiro[4.5]decan-8-yl)-2,2,2-trifluoro-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 86609653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).