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

C10H16F3NO3 — CID 61409036

IUPAC1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)N1CCCC1CO
InChIInChI=1S/C10H16F3NO3/c11-10(12,13)7-17-5-3-9(16)14-4-1-2-8(14)6-15/h8,15H,1-7H2
InChIKeyXODJTFBKJBAYAX-UHFFFAOYSA-N
MW255.24 g/mol
LogP0.94
Rot. Bonds5

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

1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 61409036) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID61409036
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)N1CCCC1CO
InChIInChI=1S/C10H16F3NO3/c11-10(12,13)7-17-5-3-9(16)14-4-1-2-8(14)6-15/h8,15H,1-7H2
InChIKeyXODJTFBKJBAYAX-UHFFFAOYSA-N
XLogP0.94
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 ≤ 50.94
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-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 61409036) is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is O=C(CCOCC(F)(F)F)N1CCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is XODJTFBKJBAYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c11-10(12,13)7-17-5-3-9(16)14-4-1-2-8(14)6-15/h8,15H,1-7H2.
What are the key properties of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 255.24 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 61409036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).