3-[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropanenitrile

C9H11F3N2O2 — CID 121202677

IUPAC3-[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CC(CO)C(C(F)(F)F)C1
InChIInChI=1S/C9H11F3N2O2/c10-9(11,12)7-4-14(3-6(7)5-15)8(16)1-2-13/h6-7,15H,1,3-5H2
InChIKeyJWUZNFASBXSJPS-UHFFFAOYSA-N
MW236.19 g/mol
LogP0.53
Rot. Bonds2

About 3-[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropanenitrile

3-[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropanenitrile (PubChem CID 121202677) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropanenitrile
PubChem CID121202677
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name3-[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CC(CO)C(C(F)(F)F)C1
InChIInChI=1S/C9H11F3N2O2/c10-9(11,12)7-4-14(3-6(7)5-15)8(16)1-2-13/h6-7,15H,1,3-5H2
InChIKeyJWUZNFASBXSJPS-UHFFFAOYSA-N
XLogP0.53
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 97357366
3-(3-hydroxy-4-methylpyrrolidin-1-yl)-3-oxopropanenitrile
CID 130857730
[(3R,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol
CID 177157260
3-(3-tert-butylazetidin-1-yl)-3-oxopropanenitrile
CID 58394899
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-oxopropanenitrile
CID 115559855
3-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3-oxopropanenitrile
CID 129497295
3-(6-hydroxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile
CID 121202195
3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile
CID 43133331
2-chloro-1-[(3S,4R)-3-(methoxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 129499275
3-(3-hydroxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile
CID 104920596
3-[(3R,4S)-3-(ethoxymethyl)-4-methylpyrrolidin-1-yl]-3-oxopropanenitrile
CID 129498157
3-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanenitrile
CID 130701717

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropanenitrile (CID 121202677) is 3-[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CC(CO)C(C(F)(F)F)C1.
What is the InChIKey of 3-[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropanenitrile?
The InChIKey is JWUZNFASBXSJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c10-9(11,12)7-4-14(3-6(7)5-15)8(16)1-2-13/h6-7,15H,1,3-5H2.
What are the key properties of 3-[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropanenitrile?
3-[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropanenitrile has a molecular weight of 236.19 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 121202677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).