(2S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-2-(3,4,5-trifluorophenyl)ethanol

C16H20F3NO3 — CID 99703106

IUPAC(2S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-2-(3,4,5-trifluorophenyl)ethanol
SMILESOC[C@@H](NC1CCC2(CC1)OCCO2)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H20F3NO3/c17-12-7-10(8-13(18)15(12)19)14(9-21)20-11-1-3-16(4-2-11)22-5-6-23-16/h7-8,11,14,20-21H,1-6,9H2/t14-/m1/s1
InChIKeyPBEPLLNKJYRVLA-CQSZACIVSA-N
MW331.33 g/mol
LogP2.41
Rot. Bonds4

About (2S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-2-(3,4,5-trifluorophenyl)ethanol

(2S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-2-(3,4,5-trifluorophenyl)ethanol (PubChem CID 99703106) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is (2S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-2-(3,4,5-trifluorophenyl)ethanol.

Molecular Properties

Compound Name(2S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-2-(3,4,5-trifluorophenyl)ethanol
PubChem CID99703106
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Name(2S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-2-(3,4,5-trifluorophenyl)ethanol
SMILESOC[C@@H](NC1CCC2(CC1)OCCO2)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H20F3NO3/c17-12-7-10(8-13(18)15(12)19)14(9-21)20-11-1-3-16(4-2-11)22-5-6-23-16/h7-8,11,14,20-21H,1-6,9H2/t14-/m1/s1
InChIKeyPBEPLLNKJYRVLA-CQSZACIVSA-N
XLogP2.41
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-2-(3,4,5-trifluorophenyl)ethanol?
The IUPAC name of (2S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-2-(3,4,5-trifluorophenyl)ethanol (CID 99703106) is (2S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-2-(3,4,5-trifluorophenyl)ethanol.
What is the SMILES notation for (2S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-2-(3,4,5-trifluorophenyl)ethanol?
The canonical SMILES for (2S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-2-(3,4,5-trifluorophenyl)ethanol is OC[C@@H](NC1CCC2(CC1)OCCO2)c1cc(F)c(F)c(F)c1.
What is the InChIKey of (2S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-2-(3,4,5-trifluorophenyl)ethanol?
The InChIKey is PBEPLLNKJYRVLA-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20F3NO3/c17-12-7-10(8-13(18)15(12)19)14(9-21)20-11-1-3-16(4-2-11)22-5-6-23-16/h7-8,11,14,20-21H,1-6,9H2/t14-/m1/s1.
What are the key properties of (2S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-2-(3,4,5-trifluorophenyl)ethanol?
(2S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-2-(3,4,5-trifluorophenyl)ethanol has a molecular weight of 331.33 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-2-(3,4,5-trifluorophenyl)ethanol is sourced from PubChem (CID 99703106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).