3-bromo-2-[(2-chloro-6-fluorophenoxy)methyl]aniline

C13H10BrClFNO — CID 83050868

IUPAC3-bromo-2-[(2-chloro-6-fluorophenoxy)methyl]aniline
SMILESNc1cccc(Br)c1COc1c(F)cccc1Cl
InChIInChI=1S/C13H10BrClFNO/c14-9-3-1-6-12(17)8(9)7-18-13-10(15)4-2-5-11(13)16/h1-6H,7,17H2
InChIKeyQWCFVGCOUJBNME-UHFFFAOYSA-N
MW330.58 g/mol
LogP4.40
Rot. Bonds3

About 3-bromo-2-[(2-chloro-6-fluorophenoxy)methyl]aniline

3-bromo-2-[(2-chloro-6-fluorophenoxy)methyl]aniline (PubChem CID 83050868) has the molecular formula C13H10BrClFNO and a molecular weight of 330.58 g/mol. Its IUPAC name is 3-bromo-2-[(2-chloro-6-fluorophenoxy)methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[(2-chloro-6-fluorophenoxy)methyl]aniline
PubChem CID83050868
Molecular FormulaC13H10BrClFNO
Molecular Weight330.58 g/mol
Exact Mass328.96
IUPAC Name3-bromo-2-[(2-chloro-6-fluorophenoxy)methyl]aniline
SMILESNc1cccc(Br)c1COc1c(F)cccc1Cl
InChIInChI=1S/C13H10BrClFNO/c14-9-3-1-6-12(17)8(9)7-18-13-10(15)4-2-5-11(13)16/h1-6H,7,17H2
InChIKeyQWCFVGCOUJBNME-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-[(2,6-dichlorophenoxy)methyl]-3-fluoroaniline
CID 55200768
2-bromo-5-[(2-chloro-6-fluorophenoxy)methyl]aniline
CID 83051603
2-[(3-bromo-4-fluorophenoxy)methyl]-3-chloroaniline
CID 83233189
3-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-5-fluoroaniline
CID 61496215
3-bromo-2-[(2,6-dichlorophenyl)methoxy]-5-fluoroaniline
CID 43379258
3-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline
CID 63460309
2-[(2-bromo-4-fluorophenoxy)methyl]-3-chloroaniline
CID 63747303
3-bromo-2-[(4-bromo-2-fluorophenoxy)methyl]aniline
CID 43349804
methyl 2-amino-6-[(2-chloro-6-fluorophenoxy)methyl]benzoate
CID 104825565
[3-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methanamine
CID 112607809
3-bromo-2-(methoxymethyl)aniline
CID 43349731
5-[(2-chloro-6-fluorophenoxy)methyl]-1,3-thiazol-2-amine
CID 83051831

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(2-chloro-6-fluorophenoxy)methyl]aniline?
The IUPAC name of 3-bromo-2-[(2-chloro-6-fluorophenoxy)methyl]aniline (CID 83050868) is 3-bromo-2-[(2-chloro-6-fluorophenoxy)methyl]aniline.
What is the SMILES notation for 3-bromo-2-[(2-chloro-6-fluorophenoxy)methyl]aniline?
The canonical SMILES for 3-bromo-2-[(2-chloro-6-fluorophenoxy)methyl]aniline is Nc1cccc(Br)c1COc1c(F)cccc1Cl.
What is the InChIKey of 3-bromo-2-[(2-chloro-6-fluorophenoxy)methyl]aniline?
The InChIKey is QWCFVGCOUJBNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFNO/c14-9-3-1-6-12(17)8(9)7-18-13-10(15)4-2-5-11(13)16/h1-6H,7,17H2.
What are the key properties of 3-bromo-2-[(2-chloro-6-fluorophenoxy)methyl]aniline?
3-bromo-2-[(2-chloro-6-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 3-bromo-2-[(2-chloro-6-fluorophenoxy)methyl]aniline is sourced from PubChem (CID 83050868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).