2-[(5-bromo-3-pyridinyl)methoxy]-5-chloro-3-fluoroaniline

C12H9BrClFN2O — CID 114267715

IUPAC2-[(5-bromo-3-pyridinyl)methoxy]-5-chloro-3-fluoroaniline
SMILESNc1cc(Cl)cc(F)c1OCc1cncc(Br)c1
InChIInChI=1S/C12H9BrClFN2O/c13-8-1-7(4-17-5-8)6-18-12-10(15)2-9(14)3-11(12)16/h1-5H,6,16H2
InChIKeyHHQHVPKBAYHFBL-UHFFFAOYSA-N
MW331.57 g/mol
LogP3.80
Rot. Bonds3

About 2-[(5-bromo-3-pyridinyl)methoxy]-5-chloro-3-fluoroaniline

2-[(5-bromo-3-pyridinyl)methoxy]-5-chloro-3-fluoroaniline (PubChem CID 114267715) has the molecular formula C12H9BrClFN2O and a molecular weight of 331.57 g/mol. Its IUPAC name is 2-[(5-bromo-3-pyridinyl)methoxy]-5-chloro-3-fluoroaniline.

Molecular Properties

Compound Name2-[(5-bromo-3-pyridinyl)methoxy]-5-chloro-3-fluoroaniline
PubChem CID114267715
Molecular FormulaC12H9BrClFN2O
Molecular Weight331.57 g/mol
Exact Mass329.96
IUPAC Name2-[(5-bromo-3-pyridinyl)methoxy]-5-chloro-3-fluoroaniline
SMILESNc1cc(Cl)cc(F)c1OCc1cncc(Br)c1
InChIInChI=1S/C12H9BrClFN2O/c13-8-1-7(4-17-5-8)6-18-12-10(15)2-9(14)3-11(12)16/h1-5H,6,16H2
InChIKeyHHQHVPKBAYHFBL-UHFFFAOYSA-N
XLogP3.80
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.57
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(5-bromo-3-pyridinyl)methoxy]-3-fluoroaniline
CID 113458205
3-bromo-5-[(3-chloro-4-fluorophenoxy)methyl]pyridine
CID 115580509
N-[[4-[(5-bromo-3-pyridinyl)methoxy]-3,5-difluorophenyl]methyl]ethanamine
CID 104796407
3-bromo-5-[(2,4-dichlorophenoxy)methyl]pyridine
CID 115580492
2-[(5-bromo-3-pyridinyl)methoxy]-3-methylaniline
CID 113454032
3-[(5-bromo-3-pyridinyl)methoxy]-4-chloroaniline
CID 104795936
[4-[(5-bromo-3-pyridinyl)methoxy]-3,5-dimethylphenyl]methanamine
CID 104796055
(5-bromo-3-pyridinyl)methyl 3-amino-4-fluorobenzoate
CID 104808390
1-[2-[(5-bromo-3-pyridinyl)methoxy]-5-chlorophenyl]butan-2-amine
CID 104807746
3-bromo-5-[(4-bromophenoxy)methyl]pyridine
CID 115580483
3-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-5-chloroaniline
CID 43438663
[4-[(5-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]methanol
CID 107690477

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-pyridinyl)methoxy]-5-chloro-3-fluoroaniline?
The IUPAC name of 2-[(5-bromo-3-pyridinyl)methoxy]-5-chloro-3-fluoroaniline (CID 114267715) is 2-[(5-bromo-3-pyridinyl)methoxy]-5-chloro-3-fluoroaniline.
What is the SMILES notation for 2-[(5-bromo-3-pyridinyl)methoxy]-5-chloro-3-fluoroaniline?
The canonical SMILES for 2-[(5-bromo-3-pyridinyl)methoxy]-5-chloro-3-fluoroaniline is Nc1cc(Cl)cc(F)c1OCc1cncc(Br)c1.
What is the InChIKey of 2-[(5-bromo-3-pyridinyl)methoxy]-5-chloro-3-fluoroaniline?
The InChIKey is HHQHVPKBAYHFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClFN2O/c13-8-1-7(4-17-5-8)6-18-12-10(15)2-9(14)3-11(12)16/h1-5H,6,16H2.
What are the key properties of 2-[(5-bromo-3-pyridinyl)methoxy]-5-chloro-3-fluoroaniline?
2-[(5-bromo-3-pyridinyl)methoxy]-5-chloro-3-fluoroaniline has a molecular weight of 331.57 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-pyridinyl)methoxy]-5-chloro-3-fluoroaniline is sourced from PubChem (CID 114267715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).