2-[(2-bromo-4-fluorophenoxy)methyl]-3-chloroaniline

C13H10BrClFNO — CID 63747303

IUPAC2-[(2-bromo-4-fluorophenoxy)methyl]-3-chloroaniline
SMILESNc1cccc(Cl)c1COc1ccc(F)cc1Br
InChIInChI=1S/C13H10BrClFNO/c14-10-6-8(16)4-5-13(10)18-7-9-11(15)2-1-3-12(9)17/h1-6H,7,17H2
InChIKeyCAEDYBBZJCHQEB-UHFFFAOYSA-N
MW330.58 g/mol
LogP4.40
Rot. Bonds3

About 2-[(2-bromo-4-fluorophenoxy)methyl]-3-chloroaniline

2-[(2-bromo-4-fluorophenoxy)methyl]-3-chloroaniline (PubChem CID 63747303) has the molecular formula C13H10BrClFNO and a molecular weight of 330.58 g/mol. Its IUPAC name is 2-[(2-bromo-4-fluorophenoxy)methyl]-3-chloroaniline.

Molecular Properties

Compound Name2-[(2-bromo-4-fluorophenoxy)methyl]-3-chloroaniline
PubChem CID63747303
Molecular FormulaC13H10BrClFNO
Molecular Weight330.58 g/mol
Exact Mass328.96
IUPAC Name2-[(2-bromo-4-fluorophenoxy)methyl]-3-chloroaniline
SMILESNc1cccc(Cl)c1COc1ccc(F)cc1Br
InChIInChI=1S/C13H10BrClFNO/c14-10-6-8(16)4-5-13(10)18-7-9-11(15)2-1-3-12(9)17/h1-6H,7,17H2
InChIKeyCAEDYBBZJCHQEB-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

2-[(3-bromo-4-fluorophenoxy)methyl]-3-chloroaniline
CID 83233189
3-bromo-2-[(2,6-dichlorophenyl)methoxy]-5-fluoroaniline
CID 43379258
1-(2-bromo-4-fluorophenoxy)-3-chloro-2-(chloromethyl)benzene
CID 28946983
3-bromo-2-[(5-fluoro-2-methylphenoxy)methyl]aniline
CID 102980462
[2-[(2,6-dichlorophenyl)methoxy]-5-fluorophenyl]methanamine
CID 107694925
2-bromo-1-[(3-chlorophenyl)methoxy]-4-fluorobenzene
CID 28548362
2-[(5-bromo-2-methylphenoxy)methyl]-3-chloroaniline
CID 107283450
3-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-5-fluoroaniline
CID 61496215
2-[(2,6-dichlorophenyl)methoxy]-5-fluorobenzoic acid
CID 115298074
2-[(2-bromophenoxy)methyl]-1,3-dichlorobenzene
CID 28825797
3-bromo-2-[(2-chloro-6-fluorophenoxy)methyl]aniline
CID 83050868
3-bromo-2-[(4-bromo-2-fluorophenoxy)methyl]aniline
CID 43349804

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-fluorophenoxy)methyl]-3-chloroaniline?
The IUPAC name of 2-[(2-bromo-4-fluorophenoxy)methyl]-3-chloroaniline (CID 63747303) is 2-[(2-bromo-4-fluorophenoxy)methyl]-3-chloroaniline.
What is the SMILES notation for 2-[(2-bromo-4-fluorophenoxy)methyl]-3-chloroaniline?
The canonical SMILES for 2-[(2-bromo-4-fluorophenoxy)methyl]-3-chloroaniline is Nc1cccc(Cl)c1COc1ccc(F)cc1Br.
What is the InChIKey of 2-[(2-bromo-4-fluorophenoxy)methyl]-3-chloroaniline?
The InChIKey is CAEDYBBZJCHQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFNO/c14-10-6-8(16)4-5-13(10)18-7-9-11(15)2-1-3-12(9)17/h1-6H,7,17H2.
What are the key properties of 2-[(2-bromo-4-fluorophenoxy)methyl]-3-chloroaniline?
2-[(2-bromo-4-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 2-[(2-bromo-4-fluorophenoxy)methyl]-3-chloroaniline is sourced from PubChem (CID 63747303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).