5-bromo-2-[(3-chloro-2-fluorophenoxy)methyl]aniline

C13H10BrClFNO — CID 114380891

IUPAC5-bromo-2-[(3-chloro-2-fluorophenoxy)methyl]aniline
SMILESNc1cc(Br)ccc1COc1cccc(Cl)c1F
InChIInChI=1S/C13H10BrClFNO/c14-9-5-4-8(11(17)6-9)7-18-12-3-1-2-10(15)13(12)16/h1-6H,7,17H2
InChIKeyOSEGMDXPJUXWEH-UHFFFAOYSA-N
MW330.58 g/mol
LogP4.40
Rot. Bonds3

About 5-bromo-2-[(3-chloro-2-fluorophenoxy)methyl]aniline

5-bromo-2-[(3-chloro-2-fluorophenoxy)methyl]aniline (PubChem CID 114380891) has the molecular formula C13H10BrClFNO and a molecular weight of 330.58 g/mol. Its IUPAC name is 5-bromo-2-[(3-chloro-2-fluorophenoxy)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(3-chloro-2-fluorophenoxy)methyl]aniline
PubChem CID114380891
Molecular FormulaC13H10BrClFNO
Molecular Weight330.58 g/mol
Exact Mass328.96
IUPAC Name5-bromo-2-[(3-chloro-2-fluorophenoxy)methyl]aniline
SMILESNc1cc(Br)ccc1COc1cccc(Cl)c1F
InChIInChI=1S/C13H10BrClFNO/c14-9-5-4-8(11(17)6-9)7-18-12-3-1-2-10(15)13(12)16/h1-6H,7,17H2
InChIKeyOSEGMDXPJUXWEH-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

5-bromo-2-[(2-chlorophenoxy)methyl]aniline
CID 114380727
3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]aniline
CID 116688671
5-bromo-2-(3-chloro-2-fluorophenoxy)aniline
CID 116688643
5-bromo-2-[(2-chloro-5-methylphenoxy)methyl]aniline
CID 114380808
2-[2-[(4-bromo-2-fluorophenyl)methoxy]-6-chlorophenyl]ethanamine
CID 114321633
2-[(4-bromo-2-chlorophenoxy)methyl]-5-chloroaniline
CID 63459720
2-[(5-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline
CID 114671796
1-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3-chloro-2-fluorobenzene
CID 102856373
1-[(4-bromo-2-fluorophenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene
CID 113276980
2-[4-bromo-2-(3-chloro-2-fluorophenoxy)phenyl]ethanamine
CID 116690763
3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid
CID 102765626
5-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline
CID 114380825

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-chloro-2-fluorophenoxy)methyl]aniline?
The IUPAC name of 5-bromo-2-[(3-chloro-2-fluorophenoxy)methyl]aniline (CID 114380891) is 5-bromo-2-[(3-chloro-2-fluorophenoxy)methyl]aniline.
What is the SMILES notation for 5-bromo-2-[(3-chloro-2-fluorophenoxy)methyl]aniline?
The canonical SMILES for 5-bromo-2-[(3-chloro-2-fluorophenoxy)methyl]aniline is Nc1cc(Br)ccc1COc1cccc(Cl)c1F.
What is the InChIKey of 5-bromo-2-[(3-chloro-2-fluorophenoxy)methyl]aniline?
The InChIKey is OSEGMDXPJUXWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFNO/c14-9-5-4-8(11(17)6-9)7-18-12-3-1-2-10(15)13(12)16/h1-6H,7,17H2.
What are the key properties of 5-bromo-2-[(3-chloro-2-fluorophenoxy)methyl]aniline?
5-bromo-2-[(3-chloro-2-fluorophenoxy)methyl]aniline 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 5-bromo-2-[(3-chloro-2-fluorophenoxy)methyl]aniline is sourced from PubChem (CID 114380891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).