5-bromo-2-[(3,4-difluorophenyl)methoxy]aniline

C13H10BrF2NO — CID 82918529

IUPAC5-bromo-2-[(3,4-difluorophenyl)methoxy]aniline
SMILESNc1cc(Br)ccc1OCc1ccc(F)c(F)c1
InChIInChI=1S/C13H10BrF2NO/c14-9-2-4-13(12(17)6-9)18-7-8-1-3-10(15)11(16)5-8/h1-6H,7,17H2
InChIKeyWZECNJLWEDVYQX-UHFFFAOYSA-N
MW314.13 g/mol
LogP3.89
Rot. Bonds3

About 5-bromo-2-[(3,4-difluorophenyl)methoxy]aniline

5-bromo-2-[(3,4-difluorophenyl)methoxy]aniline (PubChem CID 82918529) has the molecular formula C13H10BrF2NO and a molecular weight of 314.13 g/mol. Its IUPAC name is 5-bromo-2-[(3,4-difluorophenyl)methoxy]aniline.

Molecular Properties

Compound Name5-bromo-2-[(3,4-difluorophenyl)methoxy]aniline
PubChem CID82918529
Molecular FormulaC13H10BrF2NO
Molecular Weight314.13 g/mol
Exact Mass312.99
IUPAC Name5-bromo-2-[(3,4-difluorophenyl)methoxy]aniline
SMILESNc1cc(Br)ccc1OCc1ccc(F)c(F)c1
InChIInChI=1S/C13H10BrF2NO/c14-9-2-4-13(12(17)6-9)18-7-8-1-3-10(15)11(16)5-8/h1-6H,7,17H2
InChIKeyWZECNJLWEDVYQX-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

[5-bromo-2-[(3,4-difluorophenyl)methoxy]phenyl]methanol
CID 78993100
4-bromo-1-chloro-2-[(3,4-difluorophenyl)methoxy]benzene
CID 82918187
2-bromo-5-[(4-bromo-2-fluorophenoxy)methyl]aniline
CID 115557489
5-bromo-2-[(4-propan-2-ylphenyl)methoxy]aniline
CID 65430532
3-bromo-4-[(3,4-difluorophenyl)methoxy]benzenesulfonamide
CID 82916878
2-[(3,4-difluorophenyl)methoxy]-4-methylaniline
CID 82918739
2-bromo-4-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-fluorobenzene
CID 63534999
1-bromo-2-[(3,4-difluorophenyl)methoxy]naphthalene
CID 78909521
2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-methoxyaniline
CID 43332349
[5-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]methanamine
CID 103037777
1,2-difluoro-4-[(2-fluorophenoxy)methyl]benzene
CID 78846462
3-[(3,4-difluorophenyl)methoxy]pyridin-2-amine
CID 10331655

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3,4-difluorophenyl)methoxy]aniline?
The IUPAC name of 5-bromo-2-[(3,4-difluorophenyl)methoxy]aniline (CID 82918529) is 5-bromo-2-[(3,4-difluorophenyl)methoxy]aniline.
What is the SMILES notation for 5-bromo-2-[(3,4-difluorophenyl)methoxy]aniline?
The canonical SMILES for 5-bromo-2-[(3,4-difluorophenyl)methoxy]aniline is Nc1cc(Br)ccc1OCc1ccc(F)c(F)c1.
What is the InChIKey of 5-bromo-2-[(3,4-difluorophenyl)methoxy]aniline?
The InChIKey is WZECNJLWEDVYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NO/c14-9-2-4-13(12(17)6-9)18-7-8-1-3-10(15)11(16)5-8/h1-6H,7,17H2.
What are the key properties of 5-bromo-2-[(3,4-difluorophenyl)methoxy]aniline?
5-bromo-2-[(3,4-difluorophenyl)methoxy]aniline 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 5-bromo-2-[(3,4-difluorophenyl)methoxy]aniline is sourced from PubChem (CID 82918529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).