4-methyl-3-nitro-5-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile

C15H17F3N4O2 — CID 97223248

IUPAC4-methyl-3-nitro-5-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile
SMILESCc1c(NC[C@@H]2CCN(CC(F)(F)F)C2)cc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17F3N4O2/c1-10-13(4-12(6-19)5-14(10)22(23)24)20-7-11-2-3-21(8-11)9-15(16,17)18/h4-5,11,20H,2-3,7-9H2,1H3/t11-/m0/s1
InChIKeyWEZPVUWGHYTETH-NSHDSACASA-N
MW342.32 g/mol
LogP3.07
Rot. Bonds5

About 4-methyl-3-nitro-5-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile

4-methyl-3-nitro-5-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile (PubChem CID 97223248) has the molecular formula C15H17F3N4O2 and a molecular weight of 342.32 g/mol. Its IUPAC name is 4-methyl-3-nitro-5-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name4-methyl-3-nitro-5-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile
PubChem CID97223248
Molecular FormulaC15H17F3N4O2
Molecular Weight342.32 g/mol
Exact Mass342.13
IUPAC Name4-methyl-3-nitro-5-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile
SMILESCc1c(NC[C@@H]2CCN(CC(F)(F)F)C2)cc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17F3N4O2/c1-10-13(4-12(6-19)5-14(10)22(23)24)20-7-11-2-3-21(8-11)9-15(16,17)18/h4-5,11,20H,2-3,7-9H2,1H3/t11-/m0/s1
InChIKeyWEZPVUWGHYTETH-NSHDSACASA-N
XLogP3.07
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dinitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]aniline
CID 133486810
3-[(1-methylpiperidin-3-yl)methylamino]-4-nitrobenzonitrile
CID 104713599
2-chloro-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile
CID 62501418
4-methyl-5-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridin-2-amine
CID 133486685
N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline
CID 60911186
N-[(2-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119126967
5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500165
4-chloro-2-(4-nitrophenyl)-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazin-3-one
CID 133371476
5-methylsulfonyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]thiophen-2-amine
CID 133486795
4,6-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine
CID 60856650
4-[(4-ethylcyclohexyl)methylamino]-3-nitrobenzonitrile
CID 63540842
N-[(3-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119126966

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-5-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile?
The IUPAC name of 4-methyl-3-nitro-5-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile (CID 97223248) is 4-methyl-3-nitro-5-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile.
What is the SMILES notation for 4-methyl-3-nitro-5-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile?
The canonical SMILES for 4-methyl-3-nitro-5-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile is Cc1c(NC[C@@H]2CCN(CC(F)(F)F)C2)cc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-5-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile?
The InChIKey is WEZPVUWGHYTETH-NSHDSACASA-N. The full InChI is InChI=1S/C15H17F3N4O2/c1-10-13(4-12(6-19)5-14(10)22(23)24)20-7-11-2-3-21(8-11)9-15(16,17)18/h4-5,11,20H,2-3,7-9H2,1H3/t11-/m0/s1.
What are the key properties of 4-methyl-3-nitro-5-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile?
4-methyl-3-nitro-5-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile has a molecular weight of 342.32 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-5-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile is sourced from PubChem (CID 97223248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).