[3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone

C13H20F3NO2 — CID 115775430

IUPAC[3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(C1CCCCC1C(F)(F)F)N1CCC(CO)C1
InChIInChI=1S/C13H20F3NO2/c14-13(15,16)11-4-2-1-3-10(11)12(19)17-6-5-9(7-17)8-18/h9-11,18H,1-8H2
InChIKeyQQQOKTRACHIFLX-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.20
Rot. Bonds2

About [3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone

[3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 115775430) has the molecular formula C13H20F3NO2 and a molecular weight of 279.30 g/mol. Its IUPAC name is [3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
PubChem CID115775430
Molecular FormulaC13H20F3NO2
Molecular Weight279.30 g/mol
Exact Mass279.14
IUPAC Name[3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(C1CCCCC1C(F)(F)F)N1CCC(CO)C1
InChIInChI=1S/C13H20F3NO2/c14-13(15,16)11-4-2-1-3-10(11)12(19)17-6-5-9(7-17)8-18/h9-11,18H,1-8H2
InChIKeyQQQOKTRACHIFLX-UHFFFAOYSA-N
XLogP2.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-Butan-2-yl-5-fluorocyclohexyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 175488891
[(3S)-3-hydroxypyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
CID 71922607
[2-(3-Hydroxypropyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone
CID 81929260
[1-(4,4-Difluorocyclohexanecarbonyl)piperidin-4-yl]methanol
CID 81932288
[3-(Hydroxymethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone
CID 81932639
(4,4-Difluorocyclohexyl)(3-(hydroxymethyl)pyrrolidin-1-yl)methanone
CID 81932659
(3-Hydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
CID 81932660
(4,4-Difluorocyclohexyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 81932661
[(3R)-3-hydroxypyrrolidin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone
CID 81932703
(4,4-difluorocyclohexyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 81932722
[(3S)-3-hydroxypyrrolidin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone
CID 81932723
(4,4-Difluorocyclohexyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 81932734

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of [3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone (CID 115775430) is [3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone.
What is the SMILES notation for [3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for [3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone is O=C(C1CCCCC1C(F)(F)F)N1CCC(CO)C1.
What is the InChIKey of [3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone?
The InChIKey is QQQOKTRACHIFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO2/c14-13(15,16)11-4-2-1-3-10(11)12(19)17-6-5-9(7-17)8-18/h9-11,18H,1-8H2.
What are the key properties of [3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone?
[3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone has a molecular weight of 279.30 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone is sourced from PubChem (CID 115775430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).