2-[3-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile

C14H19F3N4 — CID 123499372

IUPAC2-[3-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
SMILESCNC(C)c1ccn(C2(CC#N)CN(CC(F)(F)F)C2)c1
InChIInChI=1S/C14H19F3N4/c1-11(19-2)12-3-6-21(7-12)13(4-5-18)8-20(9-13)10-14(15,16)17/h3,6-7,11,19H,4,8-10H2,1-2H3
InChIKeyYWGJKLVEHOZUGR-UHFFFAOYSA-N
MW300.33 g/mol
LogP2.26
Rot. Bonds5

About 2-[3-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile

2-[3-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile (PubChem CID 123499372) has the molecular formula C14H19F3N4 and a molecular weight of 300.33 g/mol. Its IUPAC name is 2-[3-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
PubChem CID123499372
Molecular FormulaC14H19F3N4
Molecular Weight300.33 g/mol
Exact Mass300.16
IUPAC Name2-[3-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
SMILESCNC(C)c1ccn(C2(CC#N)CN(CC(F)(F)F)C2)c1
InChIInChI=1S/C14H19F3N4/c1-11(19-2)12-3-6-21(7-12)13(4-5-18)8-20(9-13)10-14(15,16)17/h3,6-7,11,19H,4,8-10H2,1-2H3
InChIKeyYWGJKLVEHOZUGR-UHFFFAOYSA-N
XLogP2.26
TPSA43.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile (CID 123499372) is 2-[3-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile is CNC(C)c1ccn(C2(CC#N)CN(CC(F)(F)F)C2)c1.
What is the InChIKey of 2-[3-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile?
The InChIKey is YWGJKLVEHOZUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4/c1-11(19-2)12-3-6-21(7-12)13(4-5-18)8-20(9-13)10-14(15,16)17/h3,6-7,11,19H,4,8-10H2,1-2H3.
What are the key properties of 2-[3-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile?
2-[3-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile has a molecular weight of 300.33 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[1-(methylamino)ethyl]pyrrol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 123499372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).