2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol

C14H16F4N2O — CID 107484873

IUPAC2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol
SMILESNCC#Cc1cc(F)cc(CN(CCO)CC(F)(F)F)c1
InChIInChI=1S/C14H16F4N2O/c15-13-7-11(2-1-3-19)6-12(8-13)9-20(4-5-21)10-14(16,17)18/h6-8,21H,3-5,9-10,19H2
InChIKeyHLQGHUOVHQVVGF-UHFFFAOYSA-N
MW304.29 g/mol
LogP1.49
Rot. Bonds5

About 2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol

2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol (PubChem CID 107484873) has the molecular formula C14H16F4N2O and a molecular weight of 304.29 g/mol. Its IUPAC name is 2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol
PubChem CID107484873
Molecular FormulaC14H16F4N2O
Molecular Weight304.29 g/mol
Exact Mass304.12
IUPAC Name2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol
SMILESNCC#Cc1cc(F)cc(CN(CCO)CC(F)(F)F)c1
InChIInChI=1S/C14H16F4N2O/c15-13-7-11(2-1-3-19)6-12(8-13)9-20(4-5-21)10-14(16,17)18/h6-8,21H,3-5,9-10,19H2
InChIKeyHLQGHUOVHQVVGF-UHFFFAOYSA-N
XLogP1.49
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol with MolForge

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Related Compounds

2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107484871
3-[3-[[ethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79705664
3-[3-fluoro-5-[[2-hydroxyethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 79709931
N'-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 79697332
2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-ethylamino]-N,N-dimethylacetamide
CID 79697057
4-[3-fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79703818
2-[cyanomethyl-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]amino]acetonitrile
CID 79709777
2-[(3,4-difluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 113341314
3-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]prop-2-yn-1-amine
CID 81325837
4-[3-[(dimethylamino)methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79710151
1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]-2-methylpropan-2-ol
CID 79710028
2-[(2,5-difluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 103864964

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol?
The IUPAC name of 2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol (CID 107484873) is 2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol.
What is the SMILES notation for 2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol?
The canonical SMILES for 2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol is NCC#Cc1cc(F)cc(CN(CCO)CC(F)(F)F)c1.
What is the InChIKey of 2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol?
The InChIKey is HLQGHUOVHQVVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4N2O/c15-13-7-11(2-1-3-19)6-12(8-13)9-20(4-5-21)10-14(16,17)18/h6-8,21H,3-5,9-10,19H2.
What are the key properties of 2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol?
2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol has a molecular weight of 304.29 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol is sourced from PubChem (CID 107484873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).