N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-ethylpiperazin-1-yl)ethanamine

C16H23ClF3N3 — CID 136522979

IUPACN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-ethylpiperazin-1-yl)ethanamine
SMILESCCN1CCN(CCNCc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H23ClF3N3/c1-2-22-7-9-23(10-8-22)6-5-21-12-13-3-4-15(17)14(11-13)16(18,19)20/h3-4,11,21H,2,5-10,12H2,1H3
InChIKeyBHCILIXPLSTXHT-UHFFFAOYSA-N
MW349.83 g/mol
LogP3.09
Rot. Bonds6

About N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-ethylpiperazin-1-yl)ethanamine

N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-ethylpiperazin-1-yl)ethanamine (PubChem CID 136522979) has the molecular formula C16H23ClF3N3 and a molecular weight of 349.83 g/mol. Its IUPAC name is N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-ethylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-ethylpiperazin-1-yl)ethanamine
PubChem CID136522979
Molecular FormulaC16H23ClF3N3
Molecular Weight349.83 g/mol
Exact Mass349.15
IUPAC NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-ethylpiperazin-1-yl)ethanamine
SMILESCCN1CCN(CCNCc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H23ClF3N3/c1-2-22-7-9-23(10-8-22)6-5-21-12-13-3-4-15(17)14(11-13)16(18,19)20/h3-4,11,21H,2,5-10,12H2,1H3
InChIKeyBHCILIXPLSTXHT-UHFFFAOYSA-N
XLogP3.09
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.83
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Norchlorcyclizine
CID 9340
Piperazine, 1-[(4-chlorophenyl)methyl]-, hydrochloride (1:1)
CID 20437422
1-[Bis(4-chlorophenyl)methyl]piperazine
CID 285510
Norchlorcyclizine, (-)-
CID 668697
1-(2-(2-Chlorophenyl)-1-phenylethyl)piperazine
CID 44414719
1-(2-Chloro-6-fluoro-benzyl)-4-methyl-piperazine
CID 677773
4-Chlorobenzylpiperazine
CID 134826
1-((2-Chlorophenyl)methyl)piperazine
CID 580769
Norchlorcyclizine, (+)-
CID 6540880
1-(2-(2-Chlorophenyl)-1-(3-fluorophenyl)ethyl)piperazine
CID 44414690
1-(2-(2-Chlorophenyl)-1-(4-fluorophenyl)ethyl)piperazine
CID 44414692
1-(2-(2-Chlorophenyl)-1-(2-fluorophenyl)ethyl)piperazine
CID 44414762

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-ethylpiperazin-1-yl)ethanamine?
The IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-ethylpiperazin-1-yl)ethanamine (CID 136522979) is N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-ethylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-ethylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-ethylpiperazin-1-yl)ethanamine is CCN1CCN(CCNCc2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-ethylpiperazin-1-yl)ethanamine?
The InChIKey is BHCILIXPLSTXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClF3N3/c1-2-22-7-9-23(10-8-22)6-5-21-12-13-3-4-15(17)14(11-13)16(18,19)20/h3-4,11,21H,2,5-10,12H2,1H3.
What are the key properties of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-ethylpiperazin-1-yl)ethanamine?
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-ethylpiperazin-1-yl)ethanamine has a molecular weight of 349.83 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-ethylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 136522979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).