1-methyl-4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]pyrrole-2-carbonitrile

C14H19F3N4 — CID 103203043

IUPAC1-methyl-4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]pyrrole-2-carbonitrile
SMILESCn1cc(CNCC2CCN(CC(F)(F)F)C2)cc1C#N
InChIInChI=1S/C14H19F3N4/c1-20-8-12(4-13(20)5-18)7-19-6-11-2-3-21(9-11)10-14(15,16)17/h4,8,11,19H,2-3,6-7,9-10H2,1H3
InChIKeyLDNNBGJBSLRRKW-UHFFFAOYSA-N
MW300.33 g/mol
LogP1.87
Rot. Bonds5

About 1-methyl-4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]pyrrole-2-carbonitrile

1-methyl-4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]pyrrole-2-carbonitrile (PubChem CID 103203043) has the molecular formula C14H19F3N4 and a molecular weight of 300.33 g/mol. Its IUPAC name is 1-methyl-4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]pyrrole-2-carbonitrile
PubChem CID103203043
Molecular FormulaC14H19F3N4
Molecular Weight300.33 g/mol
Exact Mass300.16
IUPAC Name1-methyl-4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]pyrrole-2-carbonitrile
SMILESCn1cc(CNCC2CCN(CC(F)(F)F)C2)cc1C#N
InChIInChI=1S/C14H19F3N4/c1-20-8-12(4-13(20)5-18)7-19-6-11-2-3-21(9-11)10-14(15,16)17/h4,8,11,19H,2-3,6-7,9-10H2,1H3
InChIKeyLDNNBGJBSLRRKW-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-methyl-4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]pyrrole-2-carbonitrile (CID 103203043) is 1-methyl-4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-methyl-4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-methyl-4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]pyrrole-2-carbonitrile is Cn1cc(CNCC2CCN(CC(F)(F)F)C2)cc1C#N.
What is the InChIKey of 1-methyl-4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]pyrrole-2-carbonitrile?
The InChIKey is LDNNBGJBSLRRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4/c1-20-8-12(4-13(20)5-18)7-19-6-11-2-3-21(9-11)10-14(15,16)17/h4,8,11,19H,2-3,6-7,9-10H2,1H3.
What are the key properties of 1-methyl-4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]pyrrole-2-carbonitrile?
1-methyl-4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]pyrrole-2-carbonitrile has a molecular weight of 300.33 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 103203043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).