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

C13H10BrClFNO — CID 83233189

IUPAC2-[(3-bromo-4-fluorophenoxy)methyl]-3-chloroaniline
SMILESNc1cccc(Cl)c1COc1ccc(F)c(Br)c1
InChIInChI=1S/C13H10BrClFNO/c14-10-6-8(4-5-12(10)16)18-7-9-11(15)2-1-3-13(9)17/h1-6H,7,17H2
InChIKeyVXDWXXANJATASR-UHFFFAOYSA-N
MW330.58 g/mol
LogP4.40
Rot. Bonds3

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

2-[(3-bromo-4-fluorophenoxy)methyl]-3-chloroaniline (PubChem CID 83233189) has the molecular formula C13H10BrClFNO and a molecular weight of 330.58 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenoxy)methyl]-3-chloroaniline.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenoxy)methyl]-3-chloroaniline
PubChem CID83233189
Molecular FormulaC13H10BrClFNO
Molecular Weight330.58 g/mol
Exact Mass328.96
IUPAC Name2-[(3-bromo-4-fluorophenoxy)methyl]-3-chloroaniline
SMILESNc1cccc(Cl)c1COc1ccc(F)c(Br)c1
InChIInChI=1S/C13H10BrClFNO/c14-10-6-8(4-5-12(10)16)18-7-9-11(15)2-1-3-13(9)17/h1-6H,7,17H2
InChIKeyVXDWXXANJATASR-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

3-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline
CID 63460309
2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-3-nitrobenzene
CID 83232062
2-[(2-bromo-4-fluorophenoxy)methyl]-3-chloroaniline
CID 63747303
3-bromo-2-[(2-chloro-6-fluorophenoxy)methyl]aniline
CID 83050868
2-[(3,4-dichlorophenoxy)methyl]-3-fluoroaniline
CID 63331345
3-chloro-2-[(3-iodophenoxy)methyl]aniline
CID 63746124
2-[(3,4-difluorophenoxy)methyl]-3-fluoroaniline
CID 63331973
2-bromo-1-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxybenzene
CID 104707422
5-[(2-chloro-6-fluorophenyl)methoxy]-2-methylaniline
CID 39365275
6-[(3-bromo-4-fluorophenoxy)methyl]pyridin-2-amine
CID 83234987
2-[(5-bromo-2-methylphenoxy)methyl]-3-chloroaniline
CID 107283450
3-chloro-2-[(3-methylsulfonylphenoxy)methyl]aniline
CID 63746458

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenoxy)methyl]-3-chloroaniline?
The IUPAC name of 2-[(3-bromo-4-fluorophenoxy)methyl]-3-chloroaniline (CID 83233189) is 2-[(3-bromo-4-fluorophenoxy)methyl]-3-chloroaniline.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenoxy)methyl]-3-chloroaniline?
The canonical SMILES for 2-[(3-bromo-4-fluorophenoxy)methyl]-3-chloroaniline is Nc1cccc(Cl)c1COc1ccc(F)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-fluorophenoxy)methyl]-3-chloroaniline?
The InChIKey is VXDWXXANJATASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFNO/c14-10-6-8(4-5-12(10)16)18-7-9-11(15)2-1-3-13(9)17/h1-6H,7,17H2.
What are the key properties of 2-[(3-bromo-4-fluorophenoxy)methyl]-3-chloroaniline?
2-[(3-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-[(3-bromo-4-fluorophenoxy)methyl]-3-chloroaniline is sourced from PubChem (CID 83233189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).