1-methyl-4-[(2,2,2-trifluoroethylamino)methyl]pyrrole-2-carbonitrile

C9H10F3N3 — CID 103202437

IUPAC1-methyl-4-[(2,2,2-trifluoroethylamino)methyl]pyrrole-2-carbonitrile
SMILESCn1cc(CNCC(F)(F)F)cc1C#N
InChIInChI=1S/C9H10F3N3/c1-15-5-7(2-8(15)3-13)4-14-6-9(10,11)12/h2,5,14H,4,6H2,1H3
InChIKeyZOPOHURIADBHHG-UHFFFAOYSA-N
MW217.19 g/mol
LogP1.55
Rot. Bonds3

About 1-methyl-4-[(2,2,2-trifluoroethylamino)methyl]pyrrole-2-carbonitrile

1-methyl-4-[(2,2,2-trifluoroethylamino)methyl]pyrrole-2-carbonitrile (PubChem CID 103202437) has the molecular formula C9H10F3N3 and a molecular weight of 217.19 g/mol. Its IUPAC name is 1-methyl-4-[(2,2,2-trifluoroethylamino)methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-[(2,2,2-trifluoroethylamino)methyl]pyrrole-2-carbonitrile
PubChem CID103202437
Molecular FormulaC9H10F3N3
Molecular Weight217.19 g/mol
Exact Mass217.08
IUPAC Name1-methyl-4-[(2,2,2-trifluoroethylamino)methyl]pyrrole-2-carbonitrile
SMILESCn1cc(CNCC(F)(F)F)cc1C#N
InChIInChI=1S/C9H10F3N3/c1-15-5-7(2-8(15)3-13)4-14-6-9(10,11)12/h2,5,14H,4,6H2,1H3
InChIKeyZOPOHURIADBHHG-UHFFFAOYSA-N
XLogP1.55
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.19
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4-[(2,2,3-trimethylbutylamino)methyl]pyrrole-2-carbonitrile
CID 103527727
4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203381
4-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103527686
4-[(2-methoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202449
4-[(2,2-dimethoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203040
4-[(2-bromoprop-2-enylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203579
1-methyl-4-[(thiophen-3-ylmethylamino)methyl]pyrrole-2-carbonitrile
CID 103203285
4-[(3-cyclopentylpropylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103527016
1-methyl-4-[[(1-methylcyclopentyl)methylamino]methyl]pyrrole-2-carbonitrile
CID 103203301
4-[[(2-ethylphenyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203340
4-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203356
4-[[(6-methoxy-3-pyridinyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202639

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2,2,2-trifluoroethylamino)methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-methyl-4-[(2,2,2-trifluoroethylamino)methyl]pyrrole-2-carbonitrile (CID 103202437) is 1-methyl-4-[(2,2,2-trifluoroethylamino)methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-methyl-4-[(2,2,2-trifluoroethylamino)methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-methyl-4-[(2,2,2-trifluoroethylamino)methyl]pyrrole-2-carbonitrile is Cn1cc(CNCC(F)(F)F)cc1C#N.
What is the InChIKey of 1-methyl-4-[(2,2,2-trifluoroethylamino)methyl]pyrrole-2-carbonitrile?
The InChIKey is ZOPOHURIADBHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3/c1-15-5-7(2-8(15)3-13)4-14-6-9(10,11)12/h2,5,14H,4,6H2,1H3.
What are the key properties of 1-methyl-4-[(2,2,2-trifluoroethylamino)methyl]pyrrole-2-carbonitrile?
1-methyl-4-[(2,2,2-trifluoroethylamino)methyl]pyrrole-2-carbonitrile has a molecular weight of 217.19 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2,2,2-trifluoroethylamino)methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 103202437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).