[3-Chloro-4-(1-methoxy-1-methyl-ethyl)-benzyl]-[2-(3-trifluoromethyl-phenyl)-ethyl]-amine

C20H23ClF3NO — CID 69342163

IUPACN-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCC(C)(C1=C(C=C(C=C1)CNCCC2=CC(=CC=C2)C(F)(F)F)Cl)OC
InChIInChI=1S/C20H23ClF3NO/c1-19(2,26-3)17-8-7-15(12-18(17)21)13-25-10-9-14-5-4-6-16(11-14)20(22,23)24/h4-8,11-12,25H,9-10,13H2,1-3H3
InChIKeyJVMODQNAJPLYFP-UHFFFAOYSA-N
MW385.80 g/mol
LogP5.00
Rot. Bonds7

About [3-Chloro-4-(1-methoxy-1-methyl-ethyl)-benzyl]-[2-(3-trifluoromethyl-phenyl)-ethyl]-amine

[3-Chloro-4-(1-methoxy-1-methyl-ethyl)-benzyl]-[2-(3-trifluoromethyl-phenyl)-ethyl]-amine (PubChem CID 69342163) has the molecular formula C20H23ClF3NO and a molecular weight of 385.80 g/mol. Its IUPAC name is N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name[3-Chloro-4-(1-methoxy-1-methyl-ethyl)-benzyl]-[2-(3-trifluoromethyl-phenyl)-ethyl]-amine
PubChem CID69342163
Molecular FormulaC20H23ClF3NO
Molecular Weight385.80 g/mol
Exact Mass385.14
IUPAC NameN-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCC(C)(C1=C(C=C(C=C1)CNCCC2=CC(=CC=C2)C(F)(F)F)Cl)OC
InChIInChI=1S/C20H23ClF3NO/c1-19(2,26-3)17-8-7-15(12-18(17)21)13-25-10-9-14-5-4-6-16(11-14)20(22,23)24/h4-8,11-12,25H,9-10,13H2,1-3H3
InChIKeyJVMODQNAJPLYFP-UHFFFAOYSA-N
XLogP5.00
TPSA21.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity430

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.80
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-Chloro-4-(1-methoxy-1-methyl-ethyl)-benzyl]-[2-(3-trifluoromethyl-phenyl)-ethyl]-amine?
The IUPAC name of [3-Chloro-4-(1-methoxy-1-methyl-ethyl)-benzyl]-[2-(3-trifluoromethyl-phenyl)-ethyl]-amine (CID 69342163) is N-[[3-chloro-4-(2-methoxypropan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for [3-Chloro-4-(1-methoxy-1-methyl-ethyl)-benzyl]-[2-(3-trifluoromethyl-phenyl)-ethyl]-amine?
The canonical SMILES for [3-Chloro-4-(1-methoxy-1-methyl-ethyl)-benzyl]-[2-(3-trifluoromethyl-phenyl)-ethyl]-amine is CC(C)(C1=C(C=C(C=C1)CNCCC2=CC(=CC=C2)C(F)(F)F)Cl)OC.
What is the InChIKey of [3-Chloro-4-(1-methoxy-1-methyl-ethyl)-benzyl]-[2-(3-trifluoromethyl-phenyl)-ethyl]-amine?
The InChIKey is JVMODQNAJPLYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3NO/c1-19(2,26-3)17-8-7-15(12-18(17)21)13-25-10-9-14-5-4-6-16(11-14)20(22,23)24/h4-8,11-12,25H,9-10,13H2,1-3H3.
What are the key properties of [3-Chloro-4-(1-methoxy-1-methyl-ethyl)-benzyl]-[2-(3-trifluoromethyl-phenyl)-ethyl]-amine?
[3-Chloro-4-(1-methoxy-1-methyl-ethyl)-benzyl]-[2-(3-trifluoromethyl-phenyl)-ethyl]-amine has a molecular weight of 385.80 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-Chloro-4-(1-methoxy-1-methyl-ethyl)-benzyl]-[2-(3-trifluoromethyl-phenyl)-ethyl]-amine is sourced from PubChem (CID 69342163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).