N-[(2-chloro-4-fluorophenyl)methyl]-3,4-dimethoxyaniline

C15H15ClFNO2 — CID 28575176

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-3,4-dimethoxyaniline
SMILESCOc1ccc(NCc2ccc(F)cc2Cl)cc1OC
InChIInChI=1S/C15H15ClFNO2/c1-19-14-6-5-12(8-15(14)20-2)18-9-10-3-4-11(17)7-13(10)16/h3-8,18H,9H2,1-2H3
InChIKeyXAVPXDVUTMHKET-UHFFFAOYSA-N
MW295.74 g/mol
LogP4.11
Rot. Bonds5

About N-[(2-chloro-4-fluorophenyl)methyl]-3,4-dimethoxyaniline

N-[(2-chloro-4-fluorophenyl)methyl]-3,4-dimethoxyaniline (PubChem CID 28575176) has the molecular formula C15H15ClFNO2 and a molecular weight of 295.74 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-3,4-dimethoxyaniline.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-3,4-dimethoxyaniline
PubChem CID28575176
Molecular FormulaC15H15ClFNO2
Molecular Weight295.74 g/mol
Exact Mass295.08
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-3,4-dimethoxyaniline
SMILESCOc1ccc(NCc2ccc(F)cc2Cl)cc1OC
InChIInChI=1S/C15H15ClFNO2/c1-19-14-6-5-12(8-15(14)20-2)18-9-10-3-4-11(17)7-13(10)16/h3-8,18H,9H2,1-2H3
InChIKeyXAVPXDVUTMHKET-UHFFFAOYSA-N
XLogP4.11
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.74
LogP ≤ 54.11
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 N-[(2-chloro-4-fluorophenyl)methyl]-3,4-dimethoxyaniline?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-3,4-dimethoxyaniline (CID 28575176) is N-[(2-chloro-4-fluorophenyl)methyl]-3,4-dimethoxyaniline.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-3,4-dimethoxyaniline?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-3,4-dimethoxyaniline is COc1ccc(NCc2ccc(F)cc2Cl)cc1OC.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-3,4-dimethoxyaniline?
The InChIKey is XAVPXDVUTMHKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNO2/c1-19-14-6-5-12(8-15(14)20-2)18-9-10-3-4-11(17)7-13(10)16/h3-8,18H,9H2,1-2H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-3,4-dimethoxyaniline?
N-[(2-chloro-4-fluorophenyl)methyl]-3,4-dimethoxyaniline has a molecular weight of 295.74 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-3,4-dimethoxyaniline is sourced from PubChem (CID 28575176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).