(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine

C14H22F3N3O2 — CID 95274919

IUPAC(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine
SMILESCc1cc(C)n(C[C@@H]2CN(CCOCC(F)(F)F)CCO2)n1
InChIInChI=1S/C14H22F3N3O2/c1-11-7-12(2)20(18-11)9-13-8-19(4-6-22-13)3-5-21-10-14(15,16)17/h7,13H,3-6,8-10H2,1-2H3/t13-/m0/s1
InChIKeyBGXAOUVHCHWMHL-ZDUSSCGKSA-N
MW321.34 g/mol
LogP1.78
Rot. Bonds6

About (2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine

(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine (PubChem CID 95274919) has the molecular formula C14H22F3N3O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is (2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine.

Molecular Properties

Compound Name(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine
PubChem CID95274919
Molecular FormulaC14H22F3N3O2
Molecular Weight321.34 g/mol
Exact Mass321.17
IUPAC Name(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine
SMILESCc1cc(C)n(C[C@@H]2CN(CCOCC(F)(F)F)CCO2)n1
InChIInChI=1S/C14H22F3N3O2/c1-11-7-12(2)20(18-11)9-13-8-19(4-6-22-13)3-5-21-10-14(15,16)17/h7,13H,3-6,8-10H2,1-2H3/t13-/m0/s1
InChIKeyBGXAOUVHCHWMHL-ZDUSSCGKSA-N
XLogP1.78
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine?
The IUPAC name of (2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine (CID 95274919) is (2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine.
What is the SMILES notation for (2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine?
The canonical SMILES for (2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine is Cc1cc(C)n(C[C@@H]2CN(CCOCC(F)(F)F)CCO2)n1.
What is the InChIKey of (2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine?
The InChIKey is BGXAOUVHCHWMHL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22F3N3O2/c1-11-7-12(2)20(18-11)9-13-8-19(4-6-22-13)3-5-21-10-14(15,16)17/h7,13H,3-6,8-10H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine?
(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine has a molecular weight of 321.34 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine is sourced from PubChem (CID 95274919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).