(4,4-difluorocyclohexyl)-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone

C12H19F2NO2 — CID 91524772

IUPAC(4,4-difluorocyclohexyl)-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone
SMILESCC1CC(O)CN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C12H19F2NO2/c1-8-6-10(16)7-15(8)11(17)9-2-4-12(13,14)5-3-9/h8-10,16H,2-7H2,1H3
InChIKeyNYCZDELYOONBGS-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.79
Rot. Bonds1

About (4,4-difluorocyclohexyl)-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone

(4,4-difluorocyclohexyl)-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone (PubChem CID 91524772) has the molecular formula C12H19F2NO2 and a molecular weight of 247.28 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone
PubChem CID91524772
Molecular FormulaC12H19F2NO2
Molecular Weight247.28 g/mol
Exact Mass247.14
IUPAC Name(4,4-difluorocyclohexyl)-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone
SMILESCC1CC(O)CN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C12H19F2NO2/c1-8-6-10(16)7-15(8)11(17)9-2-4-12(13,14)5-3-9/h8-10,16H,2-7H2,1H3
InChIKeyNYCZDELYOONBGS-UHFFFAOYSA-N
XLogP1.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

US10214537, Example 143
CID 132220324
2-Cyclohexyl-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 72002113
N-[(2S)-2-hydroxypropyl]-N-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]acetamide
CID 97813441
Cycloheptyl-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 102553692
rac-(3S,4S)-4-(dimethylamino)-1-[(trans-4-methylcyclohexyl)carbonyl]pyrrolidin-3-ol
CID 131945577
[(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
[(4R)-2-tert-butyl-4-hydroxypyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone
CID 67953159
[(4S)-2-tert-butyl-4-hydroxypyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone
CID 67953212
(4,4-difluorocyclohexyl)-[(4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]methanone
CID 67953777
(4,4-difluorocyclohexyl)-[(4S)-2-ethyl-4-hydroxypyrrolidin-1-yl]methanone
CID 67953869
(4,4-difluorocyclohexyl)-[(4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methanone
CID 117884710

Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone?
The IUPAC name of (4,4-difluorocyclohexyl)-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone (CID 91524772) is (4,4-difluorocyclohexyl)-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (4,4-difluorocyclohexyl)-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for (4,4-difluorocyclohexyl)-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone is CC1CC(O)CN1C(=O)C1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluorocyclohexyl)-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone?
The InChIKey is NYCZDELYOONBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO2/c1-8-6-10(16)7-15(8)11(17)9-2-4-12(13,14)5-3-9/h8-10,16H,2-7H2,1H3.
What are the key properties of (4,4-difluorocyclohexyl)-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone?
(4,4-difluorocyclohexyl)-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone has a molecular weight of 247.28 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 91524772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).