1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carbonitrile

C9H14F3N3 — CID 81467805

IUPAC1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carbonitrile
SMILESCC1CC(C#N)(NCC(F)(F)F)CN1C
InChIInChI=1S/C9H14F3N3/c1-7-3-8(4-13,6-15(7)2)14-5-9(10,11)12/h7,14H,3,5-6H2,1-2H3
InChIKeyVHPJHVRWFWODQU-UHFFFAOYSA-N
MW221.23 g/mol
LogP1.12
Rot. Bonds2

About 1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carbonitrile

1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carbonitrile (PubChem CID 81467805) has the molecular formula C9H14F3N3 and a molecular weight of 221.23 g/mol. Its IUPAC name is 1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carbonitrile
PubChem CID81467805
Molecular FormulaC9H14F3N3
Molecular Weight221.23 g/mol
Exact Mass221.11
IUPAC Name1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carbonitrile
SMILESCC1CC(C#N)(NCC(F)(F)F)CN1C
InChIInChI=1S/C9H14F3N3/c1-7-3-8(4-13,6-15(7)2)14-5-9(10,11)12/h7,14H,3,5-6H2,1-2H3
InChIKeyVHPJHVRWFWODQU-UHFFFAOYSA-N
XLogP1.12
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carbonitrile?
The IUPAC name of 1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carbonitrile (CID 81467805) is 1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carbonitrile.
What is the SMILES notation for 1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carbonitrile?
The canonical SMILES for 1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carbonitrile is CC1CC(C#N)(NCC(F)(F)F)CN1C.
What is the InChIKey of 1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carbonitrile?
The InChIKey is VHPJHVRWFWODQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3/c1-7-3-8(4-13,6-15(7)2)14-5-9(10,11)12/h7,14H,3,5-6H2,1-2H3.
What are the key properties of 1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carbonitrile?
1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carbonitrile has a molecular weight of 221.23 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 81467805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).