N-benzyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]aniline

C21H17Cl4N — CID 177411541

IUPACN-benzyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]aniline
SMILESClc1ccc(C(N(Cc2ccccc2)c2ccccc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C21H17Cl4N/c22-18-13-11-17(12-14-18)20(21(23,24)25)26(19-9-5-2-6-10-19)15-16-7-3-1-4-8-16/h1-14,20H,15H2
InChIKeyKHBKPNMERVKSHL-UHFFFAOYSA-N
MW425.19 g/mol
LogP7.46
Rot. Bonds5

About N-benzyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]aniline

N-benzyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]aniline (PubChem CID 177411541) has the molecular formula C21H17Cl4N and a molecular weight of 425.19 g/mol. Its IUPAC name is N-benzyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]aniline.

Molecular Properties

Compound NameN-benzyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]aniline
PubChem CID177411541
Molecular FormulaC21H17Cl4N
Molecular Weight425.19 g/mol
Exact Mass423.01
IUPAC NameN-benzyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]aniline
SMILESClc1ccc(C(N(Cc2ccccc2)c2ccccc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C21H17Cl4N/c22-18-13-11-17(12-14-18)20(21(23,24)25)26(19-9-5-2-6-10-19)15-16-7-3-1-4-8-16/h1-14,20H,15H2
InChIKeyKHBKPNMERVKSHL-UHFFFAOYSA-N
XLogP7.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.19
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]aniline?
The IUPAC name of N-benzyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]aniline (CID 177411541) is N-benzyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]aniline.
What is the SMILES notation for N-benzyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]aniline?
The canonical SMILES for N-benzyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]aniline is Clc1ccc(C(N(Cc2ccccc2)c2ccccc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of N-benzyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]aniline?
The InChIKey is KHBKPNMERVKSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl4N/c22-18-13-11-17(12-14-18)20(21(23,24)25)26(19-9-5-2-6-10-19)15-16-7-3-1-4-8-16/h1-14,20H,15H2.
What are the key properties of N-benzyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]aniline?
N-benzyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]aniline has a molecular weight of 425.19 g/mol, XLogP of 7.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]aniline is sourced from PubChem (CID 177411541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).