2-[[4-(methylamino)-3-nitrophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol

C12H16F3N3O3 — CID 107486247

IUPAC2-[[4-(methylamino)-3-nitrophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol
SMILESCNc1ccc(CN(CCO)CC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16F3N3O3/c1-16-10-3-2-9(6-11(10)18(20)21)7-17(4-5-19)8-12(13,14)15/h2-3,6,16,19H,4-5,7-8H2,1H3
InChIKeySPPIOUKGJRLLCI-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.99
Rot. Bonds7

About 2-[[4-(methylamino)-3-nitrophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol

2-[[4-(methylamino)-3-nitrophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol (PubChem CID 107486247) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is 2-[[4-(methylamino)-3-nitrophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[4-(methylamino)-3-nitrophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol
PubChem CID107486247
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Name2-[[4-(methylamino)-3-nitrophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol
SMILESCNc1ccc(CN(CCO)CC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16F3N3O3/c1-16-10-3-2-9(6-11(10)18(20)21)7-17(4-5-19)8-12(13,14)15/h2-3,6,16,19H,4-5,7-8H2,1H3
InChIKeySPPIOUKGJRLLCI-UHFFFAOYSA-N
XLogP1.99
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.99
H-Bond Donors ≤ 52
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

4-[[ethyl(propyl)amino]methyl]-N-methyl-2-nitroaniline
CID 62182905
4-[[butyl(ethyl)amino]methyl]-N-methyl-2-nitroaniline
CID 62181996
2-[butyl-[[4-(methylamino)-3-nitrophenyl]methyl]amino]acetamide
CID 62184589
N-ethyl-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-2-nitroaniline
CID 62184191
2-[(3,4-difluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 113341314
N,N-dimethyl-2-[methyl-[[4-(methylamino)-3-nitrophenyl]methyl]amino]acetamide
CID 62183273
2-[(4-ethylphenyl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 103864838
2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride
CID 53347640
2-[cyclobutyl-[[3-(methylamino)-4-nitrophenyl]methyl]amino]ethanol
CID 102870535
2-[(3,4-dimethoxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107485867
2-fluoro-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid
CID 107480946
N-[(4-hydrazinyl-3-nitrophenyl)methyl]-N-propylpropan-1-amine
CID 55051188

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(methylamino)-3-nitrophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol?
The IUPAC name of 2-[[4-(methylamino)-3-nitrophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol (CID 107486247) is 2-[[4-(methylamino)-3-nitrophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol.
What is the SMILES notation for 2-[[4-(methylamino)-3-nitrophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol?
The canonical SMILES for 2-[[4-(methylamino)-3-nitrophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol is CNc1ccc(CN(CCO)CC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[4-(methylamino)-3-nitrophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol?
The InChIKey is SPPIOUKGJRLLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-16-10-3-2-9(6-11(10)18(20)21)7-17(4-5-19)8-12(13,14)15/h2-3,6,16,19H,4-5,7-8H2,1H3.
What are the key properties of 2-[[4-(methylamino)-3-nitrophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol?
2-[[4-(methylamino)-3-nitrophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol has a molecular weight of 307.27 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(methylamino)-3-nitrophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol is sourced from PubChem (CID 107486247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).