4-[(4-bromo-3-fluorophenoxy)methyl]-3-chloroaniline

C13H10BrClFNO — CID 65203491

IUPAC4-[(4-bromo-3-fluorophenoxy)methyl]-3-chloroaniline
SMILESNc1ccc(COc2ccc(Br)c(F)c2)c(Cl)c1
InChIInChI=1S/C13H10BrClFNO/c14-11-4-3-10(6-13(11)16)18-7-8-1-2-9(17)5-12(8)15/h1-6H,7,17H2
InChIKeyKQOSOVAOEZFTFU-UHFFFAOYSA-N
MW330.58 g/mol
LogP4.40
Rot. Bonds3

About 4-[(4-bromo-3-fluorophenoxy)methyl]-3-chloroaniline

4-[(4-bromo-3-fluorophenoxy)methyl]-3-chloroaniline (PubChem CID 65203491) has the molecular formula C13H10BrClFNO and a molecular weight of 330.58 g/mol. Its IUPAC name is 4-[(4-bromo-3-fluorophenoxy)methyl]-3-chloroaniline.

Molecular Properties

Compound Name4-[(4-bromo-3-fluorophenoxy)methyl]-3-chloroaniline
PubChem CID65203491
Molecular FormulaC13H10BrClFNO
Molecular Weight330.58 g/mol
Exact Mass328.96
IUPAC Name4-[(4-bromo-3-fluorophenoxy)methyl]-3-chloroaniline
SMILESNc1ccc(COc2ccc(Br)c(F)c2)c(Cl)c1
InChIInChI=1S/C13H10BrClFNO/c14-11-4-3-10(6-13(11)16)18-7-8-1-2-9(17)5-12(8)15/h1-6H,7,17H2
InChIKeyKQOSOVAOEZFTFU-UHFFFAOYSA-N
XLogP4.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.58
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-bromonaphthalen-2-yl)oxymethyl]-3-chloroaniline
CID 63458613
3-bromo-4-[(4-chlorophenoxy)methyl]aniline
CID 54918278
4-[(2,4-dichlorophenyl)methoxy]aniline
CID 11579870
4-[2-(4-bromo-3-fluorophenoxy)ethoxy]aniline
CID 65203637
1-bromo-2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methoxy]benzene
CID 102876842
4-bromo-3-[(2-fluoro-4-methoxyphenyl)methoxy]aniline
CID 103009094
5-chloro-2-[(4-chloro-3-fluorophenoxy)methyl]aniline
CID 82716394
4-[2-(4-bromo-3-fluorophenoxy)ethyl]aniline
CID 65204078
3-fluoro-4-(naphthalen-2-yloxymethyl)aniline
CID 64767706
4-[(2-bromophenyl)methoxy]-1-chloro-2-fluorobenzene
CID 82716752
1-bromo-4-[(2-chloro-4-methylphenyl)methoxy]-2-methylbenzene
CID 106863672
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-fluoroaniline
CID 64768695

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-fluorophenoxy)methyl]-3-chloroaniline?
The IUPAC name of 4-[(4-bromo-3-fluorophenoxy)methyl]-3-chloroaniline (CID 65203491) is 4-[(4-bromo-3-fluorophenoxy)methyl]-3-chloroaniline.
What is the SMILES notation for 4-[(4-bromo-3-fluorophenoxy)methyl]-3-chloroaniline?
The canonical SMILES for 4-[(4-bromo-3-fluorophenoxy)methyl]-3-chloroaniline is Nc1ccc(COc2ccc(Br)c(F)c2)c(Cl)c1.
What is the InChIKey of 4-[(4-bromo-3-fluorophenoxy)methyl]-3-chloroaniline?
The InChIKey is KQOSOVAOEZFTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFNO/c14-11-4-3-10(6-13(11)16)18-7-8-1-2-9(17)5-12(8)15/h1-6H,7,17H2.
What are the key properties of 4-[(4-bromo-3-fluorophenoxy)methyl]-3-chloroaniline?
4-[(4-bromo-3-fluorophenoxy)methyl]-3-chloroaniline has a molecular weight of 330.58 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-fluorophenoxy)methyl]-3-chloroaniline is sourced from PubChem (CID 65203491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).