1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

C10H16F3NO3 — CID 62372896

IUPAC1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)N1CCC(CO)C1
InChIInChI=1S/C10H16F3NO3/c11-10(12,13)7-17-4-2-9(16)14-3-1-8(5-14)6-15/h8,15H,1-7H2
InChIKeyJQXGOMUPRABCAO-UHFFFAOYSA-N
MW255.24 g/mol
LogP0.80
Rot. Bonds5

About 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 62372896) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID62372896
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Name1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)N1CCC(CO)C1
InChIInChI=1S/C10H16F3NO3/c11-10(12,13)7-17-4-2-9(16)14-3-1-8(5-14)6-15/h8,15H,1-7H2
InChIKeyJQXGOMUPRABCAO-UHFFFAOYSA-N
XLogP0.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 50.80
H-Bond Donors ≤ 51
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-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 62372896) is 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is O=C(CCOCC(F)(F)F)N1CCC(CO)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is JQXGOMUPRABCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c11-10(12,13)7-17-4-2-9(16)14-3-1-8(5-14)6-15/h8,15H,1-7H2.
What are the key properties of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 255.24 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 62372896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).