N-benzyl-N-[(4-chlorophenyl)methyl]-2-(2-propoxyethoxy)ethanamine;2,2,2-trifluoroacetic acid

C23H29ClF3NO4 — CID 142934232

IUPACN-benzyl-N-[(4-chlorophenyl)methyl]-2-(2-propoxyethoxy)ethanamine;2,2,2-trifluoroacetic acid
SMILESCCCOCCOCCN(Cc1ccccc1)Cc1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28ClNO2.C2HF3O2/c1-2-13-24-15-16-25-14-12-23(17-19-6-4-3-5-7-19)18-20-8-10-21(22)11-9-20;3-2(4,5)1(6)7/h3-11H,2,12-18H2,1H3;(H,6,7)
InChIKeyOXJVXLKKKYYQIQ-UHFFFAOYSA-N
MW475.94 g/mol
LogP5.42
Rot. Bonds12

About N-benzyl-N-[(4-chlorophenyl)methyl]-2-(2-propoxyethoxy)ethanamine;2,2,2-trifluoroacetic acid

N-benzyl-N-[(4-chlorophenyl)methyl]-2-(2-propoxyethoxy)ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 142934232) has the molecular formula C23H29ClF3NO4 and a molecular weight of 475.94 g/mol. Its IUPAC name is N-benzyl-N-[(4-chlorophenyl)methyl]-2-(2-propoxyethoxy)ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-benzyl-N-[(4-chlorophenyl)methyl]-2-(2-propoxyethoxy)ethanamine;2,2,2-trifluoroacetic acid
PubChem CID142934232
Molecular FormulaC23H29ClF3NO4
Molecular Weight475.94 g/mol
Exact Mass475.17
IUPAC NameN-benzyl-N-[(4-chlorophenyl)methyl]-2-(2-propoxyethoxy)ethanamine;2,2,2-trifluoroacetic acid
SMILESCCCOCCOCCN(Cc1ccccc1)Cc1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28ClNO2.C2HF3O2/c1-2-13-24-15-16-25-14-12-23(17-19-6-4-3-5-7-19)18-20-8-10-21(22)11-9-20;3-2(4,5)1(6)7/h3-11H,2,12-18H2,1H3;(H,6,7)
InChIKeyOXJVXLKKKYYQIQ-UHFFFAOYSA-N
XLogP5.42
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.94
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-benzyl-N'-[(4-chlorophenyl)methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796762
N'-benzyl-N'-[(4-chlorophenyl)methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 49796792
N',N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796797
4-[(4-Chlorophenyl)methyl]-2-(2-phenylethyl)morpholine;2,2,2-trifluoroacetic acid
CID 72737737
7,13-Bis[(3,4-difluorophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane;bis(2,2,2-trifluoroacetic acid)
CID 44176368
Methyl 2-[2-(dibenzylamino)ethoxy]-2,2-difluoro-acetate
CID 121408798
2-[2-(Dibenzylamino)ethoxy]-2,2-difluoro-acetic acid
CID 121408830
(Z)-N-[[4-(aminomethyl)cyclohexyl]methyl]-N-[(4-chlorophenyl)methyl]-2-methoxybut-2-en-1-amine;2,2,2-trifluoroacetic acid
CID 142934388
Acetic acid;1-[(4-chlorophenyl)methyl]piperidine;ethane;trifluoromethylbenzene
CID 143215674
Acetic acid;1-[(2-chlorophenyl)methyl]piperidine;ethane;trifluoromethylbenzene
CID 143215708
Acetic acid;1-[(3-chlorophenyl)methyl]piperidine;ethane;trifluoromethylbenzene
CID 143215772
N-[(4-chlorophenyl)methyl]-N-[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyethyl]-2-hydroxyethanamine oxide
CID 176040451

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(4-chlorophenyl)methyl]-2-(2-propoxyethoxy)ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-benzyl-N-[(4-chlorophenyl)methyl]-2-(2-propoxyethoxy)ethanamine;2,2,2-trifluoroacetic acid (CID 142934232) is N-benzyl-N-[(4-chlorophenyl)methyl]-2-(2-propoxyethoxy)ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-benzyl-N-[(4-chlorophenyl)methyl]-2-(2-propoxyethoxy)ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-benzyl-N-[(4-chlorophenyl)methyl]-2-(2-propoxyethoxy)ethanamine;2,2,2-trifluoroacetic acid is CCCOCCOCCN(Cc1ccccc1)Cc1ccc(Cl)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-benzyl-N-[(4-chlorophenyl)methyl]-2-(2-propoxyethoxy)ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is OXJVXLKKKYYQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO2.C2HF3O2/c1-2-13-24-15-16-25-14-12-23(17-19-6-4-3-5-7-19)18-20-8-10-21(22)11-9-20;3-2(4,5)1(6)7/h3-11H,2,12-18H2,1H3;(H,6,7).
What are the key properties of N-benzyl-N-[(4-chlorophenyl)methyl]-2-(2-propoxyethoxy)ethanamine;2,2,2-trifluoroacetic acid?
N-benzyl-N-[(4-chlorophenyl)methyl]-2-(2-propoxyethoxy)ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 475.94 g/mol, XLogP of 5.42, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(4-chlorophenyl)methyl]-2-(2-propoxyethoxy)ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 142934232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).