N'-(2-phenylethyl)-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride

C15H20ClF3N4 — CID 120912991

IUPACN'-(2-phenylethyl)-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride
SMILESCl.NCCN(CCc1ccccc1)Cc1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C15H19F3N4.ClH/c16-15(17,18)14-10-13(20-21-14)11-22(9-7-19)8-6-12-4-2-1-3-5-12;/h1-5,10H,6-9,11,19H2,(H,20,21);1H
InChIKeyNYACZWHHRPZLAP-UHFFFAOYSA-N
MW348.80 g/mol
LogP2.85
Rot. Bonds7

About N'-(2-phenylethyl)-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride

N'-(2-phenylethyl)-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride (PubChem CID 120912991) has the molecular formula C15H20ClF3N4 and a molecular weight of 348.80 g/mol. Its IUPAC name is N'-(2-phenylethyl)-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-(2-phenylethyl)-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride
PubChem CID120912991
Molecular FormulaC15H20ClF3N4
Molecular Weight348.80 g/mol
Exact Mass348.13
IUPAC NameN'-(2-phenylethyl)-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride
SMILESCl.NCCN(CCc1ccccc1)Cc1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C15H19F3N4.ClH/c16-15(17,18)14-10-13(20-21-14)11-22(9-7-19)8-6-12-4-2-1-3-5-12;/h1-5,10H,6-9,11,19H2,(H,20,21);1H
InChIKeyNYACZWHHRPZLAP-UHFFFAOYSA-N
XLogP2.85
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.80
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N'-(2-phenylethyl)-N'-(quinolin-3-ylmethyl)ethane-1,2-diamine;hydrochloride
CID 120912617
N'-[(2,4-difluorophenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 120871833
N'-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 120871998
N'-(2-phenylethyl)-N'-[(3-phenyl-1,2-oxazol-5-yl)methyl]ethane-1,2-diamine
CID 120871706
N'-[(6-fluoroquinolin-8-yl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 120912960
N'-(1,2-oxazol-3-ylmethyl)-N'-(2-phenylethyl)ethane-1,2-diamine
CID 120872144
N',N'-dibenzylethane-1,2-diamine;hydrochloride
CID 6460674
N'-(2-phenylethyl)-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]ethane-1,2-diamine;hydrochloride
CID 120872561
N'-[[2-(difluoromethoxy)phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine
CID 120872284
N-(2-aminoethyl)-N-(2-phenylethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide;hydrochloride
CID 120884403
N'-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine
CID 120912828
N'-[(1,3-dimethylpyrazol-4-yl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 120913021

Frequently Asked Questions

What is the IUPAC name of N'-(2-phenylethyl)-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-(2-phenylethyl)-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride (CID 120912991) is N'-(2-phenylethyl)-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-(2-phenylethyl)-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-(2-phenylethyl)-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride is Cl.NCCN(CCc1ccccc1)Cc1cc(C(F)(F)F)n[nH]1.
What is the InChIKey of N'-(2-phenylethyl)-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride?
The InChIKey is NYACZWHHRPZLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4.ClH/c16-15(17,18)14-10-13(20-21-14)11-22(9-7-19)8-6-12-4-2-1-3-5-12;/h1-5,10H,6-9,11,19H2,(H,20,21);1H.
What are the key properties of N'-(2-phenylethyl)-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride?
N'-(2-phenylethyl)-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride has a molecular weight of 348.80 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-phenylethyl)-N'-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 120912991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).