3-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-(methoxymethyl)aniline

C16H16BrClFNO — CID 63452652

IUPAC3-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-(methoxymethyl)aniline
SMILESCOCc1c(Br)cccc1NC(C)c1ccc(F)cc1Cl
InChIInChI=1S/C16H16BrClFNO/c1-10(12-7-6-11(19)8-15(12)18)20-16-5-3-4-14(17)13(16)9-21-2/h3-8,10,20H,9H2,1-2H3
InChIKeyJUBHPJOFSHJTKC-UHFFFAOYSA-N
MW372.67 g/mol
LogP5.56
Rot. Bonds5

About 3-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-(methoxymethyl)aniline

3-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-(methoxymethyl)aniline (PubChem CID 63452652) has the molecular formula C16H16BrClFNO and a molecular weight of 372.67 g/mol. Its IUPAC name is 3-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-(methoxymethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-(methoxymethyl)aniline
PubChem CID63452652
Molecular FormulaC16H16BrClFNO
Molecular Weight372.67 g/mol
Exact Mass371.01
IUPAC Name3-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-(methoxymethyl)aniline
SMILESCOCc1c(Br)cccc1NC(C)c1ccc(F)cc1Cl
InChIInChI=1S/C16H16BrClFNO/c1-10(12-7-6-11(19)8-15(12)18)20-16-5-3-4-14(17)13(16)9-21-2/h3-8,10,20H,9H2,1-2H3
InChIKeyJUBHPJOFSHJTKC-UHFFFAOYSA-N
XLogP5.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.67
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-(methoxymethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline
CID 82778375
3-bromo-N-[1-(2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline
CID 63452786
2-bromo-3-chloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]aniline
CID 103478123
3-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-2-(methoxymethyl)aniline
CID 61167368
2-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoroaniline
CID 107633412
2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,4-diol
CID 61167159
3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-(methoxymethyl)aniline
CID 61167356
2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]-4-methylphenol
CID 61168352
3-bromo-N-[1-(3-bromophenyl)ethyl]-2-(methoxymethyl)aniline
CID 63452354
5-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,3-diol
CID 107706265
N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methylaniline
CID 43766127
3-bromo-N-[1-(2-fluorophenyl)propan-2-yl]-2-(methoxymethyl)aniline
CID 114829477

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-(methoxymethyl)aniline?
The IUPAC name of 3-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-(methoxymethyl)aniline (CID 63452652) is 3-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-(methoxymethyl)aniline.
What is the SMILES notation for 3-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-(methoxymethyl)aniline?
The canonical SMILES for 3-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-(methoxymethyl)aniline is COCc1c(Br)cccc1NC(C)c1ccc(F)cc1Cl.
What is the InChIKey of 3-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-(methoxymethyl)aniline?
The InChIKey is JUBHPJOFSHJTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFNO/c1-10(12-7-6-11(19)8-15(12)18)20-16-5-3-4-14(17)13(16)9-21-2/h3-8,10,20H,9H2,1-2H3.
What are the key properties of 3-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-(methoxymethyl)aniline?
3-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-(methoxymethyl)aniline has a molecular weight of 372.67 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-(methoxymethyl)aniline is sourced from PubChem (CID 63452652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).