3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline

C15H14Cl2FNO — CID 43100313

IUPAC3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline
SMILESCOc1ccc(NC(C)c2ccc(F)c(Cl)c2)cc1Cl
InChIInChI=1S/C15H14Cl2FNO/c1-9(10-3-5-14(18)12(16)7-10)19-11-4-6-15(20-2)13(17)8-11/h3-9,19H,1-2H3
InChIKeyZZENPPJPULKREF-UHFFFAOYSA-N
MW314.19 g/mol
LogP5.31
Rot. Bonds4

About 3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline

3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline (PubChem CID 43100313) has the molecular formula C15H14Cl2FNO and a molecular weight of 314.19 g/mol. Its IUPAC name is 3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline.

Molecular Properties

Compound Name3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline
PubChem CID43100313
Molecular FormulaC15H14Cl2FNO
Molecular Weight314.19 g/mol
Exact Mass313.04
IUPAC Name3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline
SMILESCOc1ccc(NC(C)c2ccc(F)c(Cl)c2)cc1Cl
InChIInChI=1S/C15H14Cl2FNO/c1-9(10-3-5-14(18)12(16)7-10)19-11-4-6-15(20-2)13(17)8-11/h3-9,19H,1-2H3
InChIKeyZZENPPJPULKREF-UHFFFAOYSA-N
XLogP5.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.19
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-chloro-4-fluorophenyl)ethyl]-3,4-dimethoxyaniline
CID 43108298
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-chloro-4-fluoroaniline
CID 43772388
5-[1-(3-chloro-4-fluorophenyl)ethylamino]-2-methoxyphenol
CID 43743616
3-chloro-N-[1-(3,4-dichlorophenyl)ethyl]-4-methoxyaniline
CID 43101909
N-[1-(4-chlorophenyl)ethyl]-4-fluoro-3-methoxyaniline
CID 114837677
3-chloro-4-methoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 43758115
3,4-dichloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline
CID 43104722
N-[1-(3-chlorophenyl)ethyl]-4-fluoro-3-methoxyaniline
CID 114838027
2,6-dichloro-4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]phenol
CID 107678944
N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-fluoro-2-methoxyaniline
CID 61221357
5-[1-(3-chloro-4-fluoroanilino)ethyl]benzene-1,3-diol
CID 107705381
N-[1-(3,4-difluorophenyl)ethyl]-4-fluoro-3-methoxyaniline
CID 114838632

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline?
The IUPAC name of 3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline (CID 43100313) is 3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline.
What is the SMILES notation for 3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline?
The canonical SMILES for 3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline is COc1ccc(NC(C)c2ccc(F)c(Cl)c2)cc1Cl.
What is the InChIKey of 3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline?
The InChIKey is ZZENPPJPULKREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2FNO/c1-9(10-3-5-14(18)12(16)7-10)19-11-4-6-15(20-2)13(17)8-11/h3-9,19H,1-2H3.
What are the key properties of 3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline?
3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline has a molecular weight of 314.19 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline is sourced from PubChem (CID 43100313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).