2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol

C14H17F3N2O — CID 107484871

IUPAC2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol
SMILESNCC#Cc1ccc(CN(CCO)CC(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O/c15-14(16,17)11-19(8-9-20)10-13-5-3-12(4-6-13)2-1-7-18/h3-6,20H,7-11,18H2
InChIKeyHDORQIIYLQSVCE-UHFFFAOYSA-N
MW286.30 g/mol
LogP1.35
Rot. Bonds5

About 2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol

2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol (PubChem CID 107484871) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is 2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol
PubChem CID107484871
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol
SMILESNCC#Cc1ccc(CN(CCO)CC(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O/c15-14(16,17)11-19(8-9-20)10-13-5-3-12(4-6-13)2-1-7-18/h3-6,20H,7-11,18H2
InChIKeyHDORQIIYLQSVCE-UHFFFAOYSA-N
XLogP1.35
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107484873
2-[(4-ethylphenyl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 103864838
3-[4-[[ethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 54969418
2-[(3,4-difluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 113341314
N'-[(4-fluorophenyl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 107494703
1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154097
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
3-[5-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 107484908
2-[(2-amino-2-oxoethyl)-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]amino]acetamide
CID 62921910
N'-(2,2,2-trifluoroethyl)-N'-[[4-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine
CID 107494780
3-[4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 54994778

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol?
The IUPAC name of 2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol (CID 107484871) is 2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol.
What is the SMILES notation for 2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol?
The canonical SMILES for 2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol is NCC#Cc1ccc(CN(CCO)CC(F)(F)F)cc1.
What is the InChIKey of 2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol?
The InChIKey is HDORQIIYLQSVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c15-14(16,17)11-19(8-9-20)10-13-5-3-12(4-6-13)2-1-7-18/h3-6,20H,7-11,18H2.
What are the key properties of 2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol?
2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol has a molecular weight of 286.30 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol is sourced from PubChem (CID 107484871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).