2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxyaniline

C15H14Cl2FNO2 — CID 43234737

IUPAC2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxyaniline
SMILESCOc1cc(Cl)c(NCc2c(F)cccc2Cl)cc1OC
InChIInChI=1S/C15H14Cl2FNO2/c1-20-14-6-11(17)13(7-15(14)21-2)19-8-9-10(16)4-3-5-12(9)18/h3-7,19H,8H2,1-2H3
InChIKeyNFMMEGKXWQRZHT-UHFFFAOYSA-N
MW330.19 g/mol
LogP4.76
Rot. Bonds5

About 2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxyaniline

2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxyaniline (PubChem CID 43234737) has the molecular formula C15H14Cl2FNO2 and a molecular weight of 330.19 g/mol. Its IUPAC name is 2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxyaniline.

Molecular Properties

Compound Name2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxyaniline
PubChem CID43234737
Molecular FormulaC15H14Cl2FNO2
Molecular Weight330.19 g/mol
Exact Mass329.04
IUPAC Name2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxyaniline
SMILESCOc1cc(Cl)c(NCc2c(F)cccc2Cl)cc1OC
InChIInChI=1S/C15H14Cl2FNO2/c1-20-14-6-11(17)13(7-15(14)21-2)19-8-9-10(16)4-3-5-12(9)18/h3-7,19H,8H2,1-2H3
InChIKeyNFMMEGKXWQRZHT-UHFFFAOYSA-N
XLogP4.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxyaniline?
The IUPAC name of 2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxyaniline (CID 43234737) is 2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxyaniline.
What is the SMILES notation for 2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxyaniline?
The canonical SMILES for 2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxyaniline is COc1cc(Cl)c(NCc2c(F)cccc2Cl)cc1OC.
What is the InChIKey of 2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxyaniline?
The InChIKey is NFMMEGKXWQRZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2FNO2/c1-20-14-6-11(17)13(7-15(14)21-2)19-8-9-10(16)4-3-5-12(9)18/h3-7,19H,8H2,1-2H3.
What are the key properties of 2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxyaniline?
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxyaniline has a molecular weight of 330.19 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4,5-dimethoxyaniline is sourced from PubChem (CID 43234737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).