3,3,3-trifluoro-2-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]propanenitrile

C9H12F3N3O — CID 103367314

IUPAC3,3,3-trifluoro-2-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]propanenitrile
SMILESN#CC(CNCC1CCC(=O)N1)C(F)(F)F
InChIInChI=1S/C9H12F3N3O/c10-9(11,12)6(3-13)4-14-5-7-1-2-8(16)15-7/h6-7,14H,1-2,4-5H2,(H,15,16)
InChIKeyXMUVDOIBACVOCI-UHFFFAOYSA-N
MW235.21 g/mol
LogP0.56
Rot. Bonds4

About 3,3,3-trifluoro-2-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]propanenitrile

3,3,3-trifluoro-2-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]propanenitrile (PubChem CID 103367314) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]propanenitrile
PubChem CID103367314
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name3,3,3-trifluoro-2-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]propanenitrile
SMILESN#CC(CNCC1CCC(=O)N1)C(F)(F)F
InChIInChI=1S/C9H12F3N3O/c10-9(11,12)6(3-13)4-14-5-7-1-2-8(16)15-7/h6-7,14H,1-2,4-5H2,(H,15,16)
InChIKeyXMUVDOIBACVOCI-UHFFFAOYSA-N
XLogP0.56
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-5-[(2-methylpropylamino)methyl]pyrrolidin-2-one
CID 139457807
5-[(2,2-dicyclopropylethylamino)methyl]pyrrolidin-2-one
CID 107529578
3-[(5-oxopyrrolidin-2-yl)methylamino]propanenitrile
CID 60727673
5-[(2-cyclopropylpropylamino)methyl]pyrrolidin-2-one
CID 107529963
2,2-dimethyl-4-[(5-oxopyrrolidin-2-yl)methylamino]butanenitrile
CID 65253327
5-[(2-methylsulfinylpropylamino)methyl]pyrrolidin-2-one
CID 107530001
(5S)-5-[(prop-2-ynylamino)methyl]pyrrolidin-2-one
CID 166066315
5-[(3-hydroxypentylamino)methyl]pyrrolidin-2-one
CID 107530049
2-[1-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]cyclopropyl]acetonitrile
CID 65496483
5-[(pent-3-ynylamino)methyl]pyrrolidin-2-one
CID 104807003
5-[[[4-(difluoromethyl)phenyl]methylamino]methyl]pyrrolidin-2-one
CID 115524016
5-[[(3,3-difluorocyclohexyl)methylamino]methyl]pyrrolidin-2-one
CID 114223835

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]propanenitrile (CID 103367314) is 3,3,3-trifluoro-2-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]propanenitrile is N#CC(CNCC1CCC(=O)N1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]propanenitrile?
The InChIKey is XMUVDOIBACVOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c10-9(11,12)6(3-13)4-14-5-7-1-2-8(16)15-7/h6-7,14H,1-2,4-5H2,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]propanenitrile?
3,3,3-trifluoro-2-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]propanenitrile has a molecular weight of 235.21 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]propanenitrile is sourced from PubChem (CID 103367314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).