3-[(4-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline

C13H10BrF2NO — CID 112646487

IUPAC3-[(4-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline
SMILESNc1cc(F)cc(COc2ccc(Br)cc2F)c1
InChIInChI=1S/C13H10BrF2NO/c14-9-1-2-13(12(16)5-9)18-7-8-3-10(15)6-11(17)4-8/h1-6H,7,17H2
InChIKeyAEGOXIRGALZVTL-UHFFFAOYSA-N
MW314.13 g/mol
LogP3.89
Rot. Bonds3

About 3-[(4-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline

3-[(4-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline (PubChem CID 112646487) has the molecular formula C13H10BrF2NO and a molecular weight of 314.13 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline
PubChem CID112646487
Molecular FormulaC13H10BrF2NO
Molecular Weight314.13 g/mol
Exact Mass312.99
IUPAC Name3-[(4-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline
SMILESNc1cc(F)cc(COc2ccc(Br)cc2F)c1
InChIInChI=1S/C13H10BrF2NO/c14-9-1-2-13(12(16)5-9)18-7-8-3-10(15)6-11(17)4-8/h1-6H,7,17H2
InChIKeyAEGOXIRGALZVTL-UHFFFAOYSA-N
XLogP3.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 53.89
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-[(2,4-difluorophenoxy)methyl]-5-fluoroaniline
CID 112646416
2-bromo-5-[(4-bromo-2-fluorophenoxy)methyl]aniline
CID 115557489
3-[(2-chloro-4-fluorophenoxy)methyl]-5-fluoroaniline
CID 112646523
4-[(4-bromo-2-fluorophenyl)methoxy]-3-fluoroaniline
CID 43381966
4-bromo-2-fluoro-1-[(4-methylphenyl)methoxy]benzene
CID 146003862
1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-3,5-difluorobenzene
CID 105404283
4-[(3-bromo-5-fluorophenyl)methoxy]-3-chloroaniline
CID 79705494
4-[(3-bromo-5-fluorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 107665739
3-bromo-2-[(4-bromo-2-fluorophenoxy)methyl]aniline
CID 43349804
3-[(2-tert-butyl-4-methylphenoxy)methyl]-5-fluoroaniline
CID 115980160
3-[(4-chloronaphthalen-1-yl)oxymethyl]-5-fluoroaniline
CID 115980190
1-[(3-bromophenyl)methoxy]-2,4-difluorobenzene
CID 60731007

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline?
The IUPAC name of 3-[(4-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline (CID 112646487) is 3-[(4-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline?
The canonical SMILES for 3-[(4-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline is Nc1cc(F)cc(COc2ccc(Br)cc2F)c1.
What is the InChIKey of 3-[(4-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline?
The InChIKey is AEGOXIRGALZVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NO/c14-9-1-2-13(12(16)5-9)18-7-8-3-10(15)6-11(17)4-8/h1-6H,7,17H2.
What are the key properties of 3-[(4-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline?
3-[(4-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline has a molecular weight of 314.13 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline is sourced from PubChem (CID 112646487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).