1-ethylpyrrolidine;N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]acetamide

C13H22F6N2O2 — CID 169177582

IUPAC1-ethylpyrrolidine;N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]acetamide
SMILESCC(=O)NCCC(O)(C(F)(F)F)C(F)(F)F.CCN1CCCC1
InChIInChI=1S/C7H9F6NO2.C6H13N/c1-4(15)14-3-2-5(16,6(8,9)10)7(11,12)13;1-2-7-5-3-4-6-7/h16H,2-3H2,1H3,(H,14,15);2-6H2,1H3
InChIKeyAXONPFCYSMBMQY-UHFFFAOYSA-N
MW352.32 g/mol
LogP2.47
Rot. Bonds4

About 1-ethylpyrrolidine;N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]acetamide

1-ethylpyrrolidine;N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]acetamide (PubChem CID 169177582) has the molecular formula C13H22F6N2O2 and a molecular weight of 352.32 g/mol. Its IUPAC name is 1-ethylpyrrolidine;N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]acetamide.

Molecular Properties

Compound Name1-ethylpyrrolidine;N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]acetamide
PubChem CID169177582
Molecular FormulaC13H22F6N2O2
Molecular Weight352.32 g/mol
Exact Mass352.16
IUPAC Name1-ethylpyrrolidine;N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]acetamide
SMILESCC(=O)NCCC(O)(C(F)(F)F)C(F)(F)F.CCN1CCCC1
InChIInChI=1S/C7H9F6NO2.C6H13N/c1-4(15)14-3-2-5(16,6(8,9)10)7(11,12)13;1-2-7-5-3-4-6-7/h16H,2-3H2,1H3,(H,14,15);2-6H2,1H3
InChIKeyAXONPFCYSMBMQY-UHFFFAOYSA-N
XLogP2.47
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethylpyrrolidine;N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]acetamide?
The IUPAC name of 1-ethylpyrrolidine;N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]acetamide (CID 169177582) is 1-ethylpyrrolidine;N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]acetamide.
What is the SMILES notation for 1-ethylpyrrolidine;N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]acetamide?
The canonical SMILES for 1-ethylpyrrolidine;N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]acetamide is CC(=O)NCCC(O)(C(F)(F)F)C(F)(F)F.CCN1CCCC1.
What is the InChIKey of 1-ethylpyrrolidine;N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]acetamide?
The InChIKey is AXONPFCYSMBMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F6NO2.C6H13N/c1-4(15)14-3-2-5(16,6(8,9)10)7(11,12)13;1-2-7-5-3-4-6-7/h16H,2-3H2,1H3,(H,14,15);2-6H2,1H3.
What are the key properties of 1-ethylpyrrolidine;N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]acetamide?
1-ethylpyrrolidine;N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]acetamide has a molecular weight of 352.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylpyrrolidine;N-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]acetamide is sourced from PubChem (CID 169177582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).