5-bromo-2-(3-chloro-2-fluorophenoxy)aniline

C12H8BrClFNO — CID 116688643

IUPAC5-bromo-2-(3-chloro-2-fluorophenoxy)aniline
SMILESNc1cc(Br)ccc1Oc1cccc(Cl)c1F
InChIInChI=1S/C12H8BrClFNO/c13-7-4-5-10(9(16)6-7)17-11-3-1-2-8(14)12(11)15/h1-6H,16H2
InChIKeyDTBUPUHFDMGMTF-UHFFFAOYSA-N
MW316.56 g/mol
LogP4.62
Rot. Bonds2

About 5-bromo-2-(3-chloro-2-fluorophenoxy)aniline

5-bromo-2-(3-chloro-2-fluorophenoxy)aniline (PubChem CID 116688643) has the molecular formula C12H8BrClFNO and a molecular weight of 316.56 g/mol. Its IUPAC name is 5-bromo-2-(3-chloro-2-fluorophenoxy)aniline.

Molecular Properties

Compound Name5-bromo-2-(3-chloro-2-fluorophenoxy)aniline
PubChem CID116688643
Molecular FormulaC12H8BrClFNO
Molecular Weight316.56 g/mol
Exact Mass314.95
IUPAC Name5-bromo-2-(3-chloro-2-fluorophenoxy)aniline
SMILESNc1cc(Br)ccc1Oc1cccc(Cl)c1F
InChIInChI=1S/C12H8BrClFNO/c13-7-4-5-10(9(16)6-7)17-11-3-1-2-8(14)12(11)15/h1-6H,16H2
InChIKeyDTBUPUHFDMGMTF-UHFFFAOYSA-N
XLogP4.62
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.56
LogP ≤ 54.62
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-chloro-2-fluorophenoxy)phenyl]methanamine
CID 114889959
1-chloro-3-(3-chloro-2-fluorophenoxy)-2-fluorobenzene
CID 141078897
5-bromo-2-[(3-chloro-2-fluorophenoxy)methyl]aniline
CID 114380891
2-[4-bromo-2-(3-chloro-2-fluorophenoxy)phenyl]ethanamine
CID 116690763
5-bromo-2-(4-chloronaphthalen-1-yl)oxyaniline
CID 26190495
5-bromo-2-(2,3-dimethylphenoxy)aniline
CID 26190424
1-[4-bromo-2-(3-chloro-2-fluorophenoxy)phenyl]-N-ethylethanamine
CID 116689275
5-bromo-2-[(3-chloro-2-pyridinyl)oxy]aniline
CID 65429796
4-(3-chloro-2-fluorophenoxy)-3-(difluoromethyl)aniline
CID 116688566
5-bromo-2-(2-bromo-4-chlorophenoxy)aniline
CID 29302429
5-bromo-2-(5-fluoro-2-methylphenoxy)aniline
CID 102980259
5-bromo-2-(3-bromophenoxy)aniline
CID 29030936

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-chloro-2-fluorophenoxy)aniline?
The IUPAC name of 5-bromo-2-(3-chloro-2-fluorophenoxy)aniline (CID 116688643) is 5-bromo-2-(3-chloro-2-fluorophenoxy)aniline.
What is the SMILES notation for 5-bromo-2-(3-chloro-2-fluorophenoxy)aniline?
The canonical SMILES for 5-bromo-2-(3-chloro-2-fluorophenoxy)aniline is Nc1cc(Br)ccc1Oc1cccc(Cl)c1F.
What is the InChIKey of 5-bromo-2-(3-chloro-2-fluorophenoxy)aniline?
The InChIKey is DTBUPUHFDMGMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClFNO/c13-7-4-5-10(9(16)6-7)17-11-3-1-2-8(14)12(11)15/h1-6H,16H2.
What are the key properties of 5-bromo-2-(3-chloro-2-fluorophenoxy)aniline?
5-bromo-2-(3-chloro-2-fluorophenoxy)aniline has a molecular weight of 316.56 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-chloro-2-fluorophenoxy)aniline is sourced from PubChem (CID 116688643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).