1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)propan-1-one

C12H17F6NO3 — CID 86965876

IUPAC1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)propan-1-one
SMILESCOCCOC(C)C(=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C12H17F6NO3/c1-8(22-6-5-21-2)9(20)19-4-3-10(7-19,11(13,14)15)12(16,17)18/h8H,3-7H2,1-2H3
InChIKeyJWOAVVLGYXSCSU-UHFFFAOYSA-N
MW337.26 g/mol
LogP2.38
Rot. Bonds5

About 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)propan-1-one

1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)propan-1-one (PubChem CID 86965876) has the molecular formula C12H17F6NO3 and a molecular weight of 337.26 g/mol. Its IUPAC name is 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)propan-1-one.

Molecular Properties

Compound Name1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)propan-1-one
PubChem CID86965876
Molecular FormulaC12H17F6NO3
Molecular Weight337.26 g/mol
Exact Mass337.11
IUPAC Name1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)propan-1-one
SMILESCOCCOC(C)C(=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C12H17F6NO3/c1-8(22-6-5-21-2)9(20)19-4-3-10(7-19,11(13,14)15)12(16,17)18/h8H,3-7H2,1-2H3
InChIKeyJWOAVVLGYXSCSU-UHFFFAOYSA-N
XLogP2.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)propan-1-one?
The IUPAC name of 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)propan-1-one (CID 86965876) is 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)propan-1-one.
What is the SMILES notation for 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)propan-1-one?
The canonical SMILES for 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)propan-1-one is COCCOC(C)C(=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1.
What is the InChIKey of 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)propan-1-one?
The InChIKey is JWOAVVLGYXSCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F6NO3/c1-8(22-6-5-21-2)9(20)19-4-3-10(7-19,11(13,14)15)12(16,17)18/h8H,3-7H2,1-2H3.
What are the key properties of 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)propan-1-one?
1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)propan-1-one has a molecular weight of 337.26 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)propan-1-one is sourced from PubChem (CID 86965876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).