2-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]pyrrolidine

C10H18F3NO — CID 66275031

IUPAC2-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]pyrrolidine
SMILESCC(OCCCC1CCCN1)C(F)(F)F
InChIInChI=1S/C10H18F3NO/c1-8(10(11,12)13)15-7-3-5-9-4-2-6-14-9/h8-9,14H,2-7H2,1H3
InChIKeyNMJOCDSXUSXGKL-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.49
Rot. Bonds5

About 2-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]pyrrolidine

2-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]pyrrolidine (PubChem CID 66275031) has the molecular formula C10H18F3NO and a molecular weight of 225.25 g/mol. Its IUPAC name is 2-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]pyrrolidine.

Molecular Properties

Compound Name2-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]pyrrolidine
PubChem CID66275031
Molecular FormulaC10H18F3NO
Molecular Weight225.25 g/mol
Exact Mass225.13
IUPAC Name2-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]pyrrolidine
SMILESCC(OCCCC1CCCN1)C(F)(F)F
InChIInChI=1S/C10H18F3NO/c1-8(10(11,12)13)15-7-3-5-9-4-2-6-14-9/h8-9,14H,2-7H2,1H3
InChIKeyNMJOCDSXUSXGKL-UHFFFAOYSA-N
XLogP2.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.49
H-Bond Donors ≤ 51
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 2-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]pyrrolidine?
The IUPAC name of 2-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]pyrrolidine (CID 66275031) is 2-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]pyrrolidine.
What is the SMILES notation for 2-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]pyrrolidine?
The canonical SMILES for 2-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]pyrrolidine is CC(OCCCC1CCCN1)C(F)(F)F.
What is the InChIKey of 2-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]pyrrolidine?
The InChIKey is NMJOCDSXUSXGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO/c1-8(10(11,12)13)15-7-3-5-9-4-2-6-14-9/h8-9,14H,2-7H2,1H3.
What are the key properties of 2-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]pyrrolidine?
2-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]pyrrolidine has a molecular weight of 225.25 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]pyrrolidine is sourced from PubChem (CID 66275031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).