(2S)-2-[(1S)-1-ethoxyethyl]-4,4-difluoro-1-methylpyrrolidine

C9H17F2NO — CID 170571870

IUPAC(2S)-2-[(1S)-1-ethoxyethyl]-4,4-difluoro-1-methylpyrrolidine
SMILESCCO[C@@H](C)[C@@H]1CC(F)(F)CN1C
InChIInChI=1S/C9H17F2NO/c1-4-13-7(2)8-5-9(10,11)6-12(8)3/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyUKMVVTJVWRHANV-YUMQZZPRSA-N
MW193.24 g/mol
LogP1.75
Rot. Bonds3

About (2S)-2-[(1S)-1-ethoxyethyl]-4,4-difluoro-1-methylpyrrolidine

(2S)-2-[(1S)-1-ethoxyethyl]-4,4-difluoro-1-methylpyrrolidine (PubChem CID 170571870) has the molecular formula C9H17F2NO and a molecular weight of 193.24 g/mol. Its IUPAC name is (2S)-2-[(1S)-1-ethoxyethyl]-4,4-difluoro-1-methylpyrrolidine.

Molecular Properties

Compound Name(2S)-2-[(1S)-1-ethoxyethyl]-4,4-difluoro-1-methylpyrrolidine
PubChem CID170571870
Molecular FormulaC9H17F2NO
Molecular Weight193.24 g/mol
Exact Mass193.13
IUPAC Name(2S)-2-[(1S)-1-ethoxyethyl]-4,4-difluoro-1-methylpyrrolidine
SMILESCCO[C@@H](C)[C@@H]1CC(F)(F)CN1C
InChIInChI=1S/C9H17F2NO/c1-4-13-7(2)8-5-9(10,11)6-12(8)3/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyUKMVVTJVWRHANV-YUMQZZPRSA-N
XLogP1.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.24
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-1-ethoxyethyl]-4,4-difluoro-1-methylpyrrolidine?
The IUPAC name of (2S)-2-[(1S)-1-ethoxyethyl]-4,4-difluoro-1-methylpyrrolidine (CID 170571870) is (2S)-2-[(1S)-1-ethoxyethyl]-4,4-difluoro-1-methylpyrrolidine.
What is the SMILES notation for (2S)-2-[(1S)-1-ethoxyethyl]-4,4-difluoro-1-methylpyrrolidine?
The canonical SMILES for (2S)-2-[(1S)-1-ethoxyethyl]-4,4-difluoro-1-methylpyrrolidine is CCO[C@@H](C)[C@@H]1CC(F)(F)CN1C.
What is the InChIKey of (2S)-2-[(1S)-1-ethoxyethyl]-4,4-difluoro-1-methylpyrrolidine?
The InChIKey is UKMVVTJVWRHANV-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H17F2NO/c1-4-13-7(2)8-5-9(10,11)6-12(8)3/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[(1S)-1-ethoxyethyl]-4,4-difluoro-1-methylpyrrolidine?
(2S)-2-[(1S)-1-ethoxyethyl]-4,4-difluoro-1-methylpyrrolidine has a molecular weight of 193.24 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-1-ethoxyethyl]-4,4-difluoro-1-methylpyrrolidine is sourced from PubChem (CID 170571870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).