4-bromo-2-(4-chloro-3-methylphenoxy)-5-fluoroaniline

C13H10BrClFNO — CID 116736446

IUPAC4-bromo-2-(4-chloro-3-methylphenoxy)-5-fluoroaniline
SMILESCc1cc(Oc2cc(Br)c(F)cc2N)ccc1Cl
InChIInChI=1S/C13H10BrClFNO/c1-7-4-8(2-3-10(7)15)18-13-5-9(14)11(16)6-12(13)17/h2-6H,17H2,1H3
InChIKeyYBPFCJWIWNDUDB-UHFFFAOYSA-N
MW330.58 g/mol
LogP4.92
Rot. Bonds2

About 4-bromo-2-(4-chloro-3-methylphenoxy)-5-fluoroaniline

4-bromo-2-(4-chloro-3-methylphenoxy)-5-fluoroaniline (PubChem CID 116736446) has the molecular formula C13H10BrClFNO and a molecular weight of 330.58 g/mol. Its IUPAC name is 4-bromo-2-(4-chloro-3-methylphenoxy)-5-fluoroaniline.

Molecular Properties

Compound Name4-bromo-2-(4-chloro-3-methylphenoxy)-5-fluoroaniline
PubChem CID116736446
Molecular FormulaC13H10BrClFNO
Molecular Weight330.58 g/mol
Exact Mass328.96
IUPAC Name4-bromo-2-(4-chloro-3-methylphenoxy)-5-fluoroaniline
SMILESCc1cc(Oc2cc(Br)c(F)cc2N)ccc1Cl
InChIInChI=1S/C13H10BrClFNO/c1-7-4-8(2-3-10(7)15)18-13-5-9(14)11(16)6-12(13)17/h2-6H,17H2,1H3
InChIKeyYBPFCJWIWNDUDB-UHFFFAOYSA-N
XLogP4.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.58
LogP ≤ 54.92
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

4-bromo-2-(4-chloro-3-ethylphenoxy)-5-fluoroaniline
CID 116736483
2-(4-chloro-3-methylphenoxy)-5-fluoroaniline
CID 26189668
2-(4-bromo-3-fluorophenoxy)-4-chloro-5-fluoroaniline
CID 114089163
2-(4-chloro-3-methylphenoxy)-4,6-difluoroaniline
CID 113325400
4-(2,5-dichlorophenoxy)-2-methylaniline
CID 43436377
5-bromo-2-(4-chloro-2-methylphenoxy)-4-fluoroaniline
CID 66110372
2-(3,4-dimethylphenoxy)-5-fluoro-4-methoxyaniline
CID 63599666
5-bromo-4-(3,4-dichlorophenoxy)-2-methylaniline
CID 114048399
4-bromo-2-(4-butylphenoxy)-5-fluoroaniline
CID 116736553
2-(4-chloro-3-fluorophenoxy)-5-methylaniline
CID 82716538
2-(3-bromo-4-fluorophenoxy)-5-methylaniline
CID 83231708
1-bromo-4-chloro-2-fluoro-5-(4-methoxyphenoxy)benzene
CID 90434539

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-chloro-3-methylphenoxy)-5-fluoroaniline?
The IUPAC name of 4-bromo-2-(4-chloro-3-methylphenoxy)-5-fluoroaniline (CID 116736446) is 4-bromo-2-(4-chloro-3-methylphenoxy)-5-fluoroaniline.
What is the SMILES notation for 4-bromo-2-(4-chloro-3-methylphenoxy)-5-fluoroaniline?
The canonical SMILES for 4-bromo-2-(4-chloro-3-methylphenoxy)-5-fluoroaniline is Cc1cc(Oc2cc(Br)c(F)cc2N)ccc1Cl.
What is the InChIKey of 4-bromo-2-(4-chloro-3-methylphenoxy)-5-fluoroaniline?
The InChIKey is YBPFCJWIWNDUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFNO/c1-7-4-8(2-3-10(7)15)18-13-5-9(14)11(16)6-12(13)17/h2-6H,17H2,1H3.
What are the key properties of 4-bromo-2-(4-chloro-3-methylphenoxy)-5-fluoroaniline?
4-bromo-2-(4-chloro-3-methylphenoxy)-5-fluoroaniline has a molecular weight of 330.58 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-chloro-3-methylphenoxy)-5-fluoroaniline is sourced from PubChem (CID 116736446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).