1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one

C11H15F6NO2 — CID 71930829

IUPAC1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one
SMILESCOCCCC(=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C11H15F6NO2/c1-20-6-2-3-8(19)18-5-4-9(7-18,10(12,13)14)11(15,16)17/h2-7H2,1H3
InChIKeyWNVBZQJFVSXKCX-UHFFFAOYSA-N
MW307.23 g/mol
LogP2.76
Rot. Bonds4

About 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one

1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one (PubChem CID 71930829) has the molecular formula C11H15F6NO2 and a molecular weight of 307.23 g/mol. Its IUPAC name is 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one
PubChem CID71930829
Molecular FormulaC11H15F6NO2
Molecular Weight307.23 g/mol
Exact Mass307.10
IUPAC Name1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one
SMILESCOCCCC(=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C11H15F6NO2/c1-20-6-2-3-8(19)18-5-4-9(7-18,10(12,13)14)11(15,16)17/h2-7H2,1H3
InChIKeyWNVBZQJFVSXKCX-UHFFFAOYSA-N
XLogP2.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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]-4-methoxybutan-1-one?
The IUPAC name of 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one (CID 71930829) is 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one.
What is the SMILES notation for 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one?
The canonical SMILES for 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one is COCCCC(=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1.
What is the InChIKey of 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one?
The InChIKey is WNVBZQJFVSXKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F6NO2/c1-20-6-2-3-8(19)18-5-4-9(7-18,10(12,13)14)11(15,16)17/h2-7H2,1H3.
What are the key properties of 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one?
1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one has a molecular weight of 307.23 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one is sourced from PubChem (CID 71930829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).