(3S)-4,4-difluoro-1-methylpyrrolidin-3-ol

C5H9F2NO — CID 122449630

IUPAC(3S)-4,4-difluoro-1-methylpyrrolidin-3-ol
SMILESCN1C[C@H](O)C(F)(F)C1
InChIInChI=1S/C5H9F2NO/c1-8-2-4(9)5(6,7)3-8/h4,9H,2-3H2,1H3/t4-/m0/s1
InChIKeyTYYKAQBZBXSNBA-BYPYZUCNSA-N
MW137.13 g/mol
LogP-0.07
Rot. Bonds

About (3S)-4,4-difluoro-1-methylpyrrolidin-3-ol

(3S)-4,4-difluoro-1-methylpyrrolidin-3-ol (PubChem CID 122449630) has the molecular formula C5H9F2NO and a molecular weight of 137.13 g/mol. Its IUPAC name is (3S)-4,4-difluoro-1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-4,4-difluoro-1-methylpyrrolidin-3-ol
PubChem CID122449630
Molecular FormulaC5H9F2NO
Molecular Weight137.13 g/mol
Exact Mass137.07
IUPAC Name(3S)-4,4-difluoro-1-methylpyrrolidin-3-ol
SMILESCN1C[C@H](O)C(F)(F)C1
InChIInChI=1S/C5H9F2NO/c1-8-2-4(9)5(6,7)3-8/h4,9H,2-3H2,1H3/t4-/m0/s1
InChIKeyTYYKAQBZBXSNBA-BYPYZUCNSA-N
XLogP-0.07
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.13
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,4-difluoro-1-methylpyrrolidin-3-ol?
The IUPAC name of (3S)-4,4-difluoro-1-methylpyrrolidin-3-ol (CID 122449630) is (3S)-4,4-difluoro-1-methylpyrrolidin-3-ol.
What is the SMILES notation for (3S)-4,4-difluoro-1-methylpyrrolidin-3-ol?
The canonical SMILES for (3S)-4,4-difluoro-1-methylpyrrolidin-3-ol is CN1C[C@H](O)C(F)(F)C1.
What is the InChIKey of (3S)-4,4-difluoro-1-methylpyrrolidin-3-ol?
The InChIKey is TYYKAQBZBXSNBA-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H9F2NO/c1-8-2-4(9)5(6,7)3-8/h4,9H,2-3H2,1H3/t4-/m0/s1.
What are the key properties of (3S)-4,4-difluoro-1-methylpyrrolidin-3-ol?
(3S)-4,4-difluoro-1-methylpyrrolidin-3-ol has a molecular weight of 137.13 g/mol, XLogP of -0.07, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4-difluoro-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 122449630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).