3-bromo-4-(3-fluoro-4-methylphenoxy)aniline

C13H11BrFNO — CID 107168516

IUPAC3-bromo-4-(3-fluoro-4-methylphenoxy)aniline
SMILESCc1ccc(Oc2ccc(N)cc2Br)cc1F
InChIInChI=1S/C13H11BrFNO/c1-8-2-4-10(7-12(8)15)17-13-5-3-9(16)6-11(13)14/h2-7H,16H2,1H3
InChIKeyHZVNXORXMUZWNS-UHFFFAOYSA-N
MW296.14 g/mol
LogP4.27
Rot. Bonds2

About 3-bromo-4-(3-fluoro-4-methylphenoxy)aniline

3-bromo-4-(3-fluoro-4-methylphenoxy)aniline (PubChem CID 107168516) has the molecular formula C13H11BrFNO and a molecular weight of 296.14 g/mol. Its IUPAC name is 3-bromo-4-(3-fluoro-4-methylphenoxy)aniline.

Molecular Properties

Compound Name3-bromo-4-(3-fluoro-4-methylphenoxy)aniline
PubChem CID107168516
Molecular FormulaC13H11BrFNO
Molecular Weight296.14 g/mol
Exact Mass295.00
IUPAC Name3-bromo-4-(3-fluoro-4-methylphenoxy)aniline
SMILESCc1ccc(Oc2ccc(N)cc2Br)cc1F
InChIInChI=1S/C13H11BrFNO/c1-8-2-4-10(7-12(8)15)17-13-5-3-9(16)6-11(13)14/h2-7H,16H2,1H3
InChIKeyHZVNXORXMUZWNS-UHFFFAOYSA-N
XLogP4.27
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 54.27
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-bromo-4-(5-bromo-2-methylphenoxy)aniline
CID 107283299
2-[3-fluoro-4-(3-fluoro-4-methylphenoxy)phenyl]ethanamine
CID 107171074
4-amino-2-(3-fluoro-4-methylphenoxy)-N-methylbenzamide
CID 107168498
4-(4-aminophenoxy)-3-fluoroaniline
CID 66486728
4-(2-bromo-4,5-difluorophenoxy)aniline
CID 86811267
3-(4-fluorophenoxy)-4-methylaniline
CID 102167590
2-[3-(3-fluoro-4-methylphenoxy)-4-methylphenyl]ethanamine
CID 107171085
2-(3-fluoro-4-methylphenoxy)pyrimidin-5-amine
CID 107168482
2-bromo-6-(3-fluoro-4-methylphenoxy)-N'-hydroxybenzenecarboximidamide
CID 107169381
4-[3-(2,4-diaminophenoxy)-4-methylphenoxy]benzene-1,3-diamine
CID 141165190
4-(4-bromo-2-fluorophenoxy)-2-methylaniline
CID 43436412
5-(3-fluoro-4-methylphenoxy)pyridin-3-amine
CID 107171750

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-fluoro-4-methylphenoxy)aniline?
The IUPAC name of 3-bromo-4-(3-fluoro-4-methylphenoxy)aniline (CID 107168516) is 3-bromo-4-(3-fluoro-4-methylphenoxy)aniline.
What is the SMILES notation for 3-bromo-4-(3-fluoro-4-methylphenoxy)aniline?
The canonical SMILES for 3-bromo-4-(3-fluoro-4-methylphenoxy)aniline is Cc1ccc(Oc2ccc(N)cc2Br)cc1F.
What is the InChIKey of 3-bromo-4-(3-fluoro-4-methylphenoxy)aniline?
The InChIKey is HZVNXORXMUZWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO/c1-8-2-4-10(7-12(8)15)17-13-5-3-9(16)6-11(13)14/h2-7H,16H2,1H3.
What are the key properties of 3-bromo-4-(3-fluoro-4-methylphenoxy)aniline?
3-bromo-4-(3-fluoro-4-methylphenoxy)aniline has a molecular weight of 296.14 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-fluoro-4-methylphenoxy)aniline is sourced from PubChem (CID 107168516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).