4,4,4-trifluoro-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one

C10H16F3NO2 — CID 102737965

IUPAC4,4,4-trifluoro-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one
SMILESCC1CCN(C(=O)CCC(F)(F)F)C1CO
InChIInChI=1S/C10H16F3NO2/c1-7-3-5-14(8(7)6-15)9(16)2-4-10(11,12)13/h7-8,15H,2-6H2,1H3
InChIKeyXMVYQKQHSMQABO-UHFFFAOYSA-N
MW239.24 g/mol
LogP1.56
Rot. Bonds3

About 4,4,4-trifluoro-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one (PubChem CID 102737965) has the molecular formula C10H16F3NO2 and a molecular weight of 239.24 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one
PubChem CID102737965
Molecular FormulaC10H16F3NO2
Molecular Weight239.24 g/mol
Exact Mass239.11
IUPAC Name4,4,4-trifluoro-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one
SMILESCC1CCN(C(=O)CCC(F)(F)F)C1CO
InChIInChI=1S/C10H16F3NO2/c1-7-3-5-14(8(7)6-15)9(16)2-4-10(11,12)13/h7-8,15H,2-6H2,1H3
InChIKeyXMVYQKQHSMQABO-UHFFFAOYSA-N
XLogP1.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

US10214537, Example 143
CID 132220324
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2-cyclopropyl-1-[4-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
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1-[4-Hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylbutan-1-one
CID 136518873
(S)-2,2,2-Trifluoro-1-(2-(hydroxymethyl)pyrrolidin-1-yl)ethanone
CID 18660144
2,2,2-Trifluoro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
CID 21964114
1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 58790290
1-[4,4-Difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 58790405
[(2R)-1-{[trans-4-(trifluoromethyl)cyclohexyl]carbonyl}pyrrolidin-2-yl]methanol
CID 66960649
[(2S)-1-{[trans-4-(trifluoromethyl)cyclohexyl]carbonyl}pyrrolidin-2-yl]methanol
CID 66962034
2,2,2-trifluoro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030354
1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 89305998

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one (CID 102737965) is 4,4,4-trifluoro-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one is CC1CCN(C(=O)CCC(F)(F)F)C1CO.
What is the InChIKey of 4,4,4-trifluoro-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one?
The InChIKey is XMVYQKQHSMQABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2/c1-7-3-5-14(8(7)6-15)9(16)2-4-10(11,12)13/h7-8,15H,2-6H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one has a molecular weight of 239.24 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 102737965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).