4-(4-bromo-3-fluorophenoxy)benzene-1,2-diamine

C12H10BrFN2O — CID 106748501

IUPAC4-(4-bromo-3-fluorophenoxy)benzene-1,2-diamine
SMILESNc1ccc(Oc2ccc(Br)c(F)c2)cc1N
InChIInChI=1S/C12H10BrFN2O/c13-9-3-1-7(5-10(9)14)17-8-2-4-11(15)12(16)6-8/h1-6H,15-16H2
InChIKeyXMVWERCJYSIRSV-UHFFFAOYSA-N
MW297.13 g/mol
LogP3.54
Rot. Bonds2

About 4-(4-bromo-3-fluorophenoxy)benzene-1,2-diamine

4-(4-bromo-3-fluorophenoxy)benzene-1,2-diamine (PubChem CID 106748501) has the molecular formula C12H10BrFN2O and a molecular weight of 297.13 g/mol. Its IUPAC name is 4-(4-bromo-3-fluorophenoxy)benzene-1,2-diamine.

Molecular Properties

Compound Name4-(4-bromo-3-fluorophenoxy)benzene-1,2-diamine
PubChem CID106748501
Molecular FormulaC12H10BrFN2O
Molecular Weight297.13 g/mol
Exact Mass296.00
IUPAC Name4-(4-bromo-3-fluorophenoxy)benzene-1,2-diamine
SMILESNc1ccc(Oc2ccc(Br)c(F)c2)cc1N
InChIInChI=1S/C12H10BrFN2O/c13-9-3-1-7(5-10(9)14)17-8-2-4-11(15)12(16)6-8/h1-6H,15-16H2
InChIKeyXMVWERCJYSIRSV-UHFFFAOYSA-N
XLogP3.54
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.13
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-3-fluorophenoxy)-4-fluoroaniline
CID 65203479
4-amino-3-(4-bromo-3-fluorophenoxy)benzonitrile
CID 113444333
4-amino-3-(4-bromo-3-fluorophenoxy)benzenesulfonamide
CID 82898332
2-(4-bromo-3-fluorophenoxy)-4-chloro-5-fluoroaniline
CID 114089163
5-bromo-4-(4-bromo-3-fluorophenoxy)pyridin-3-amine
CID 103518810
6-(4-bromo-3-fluorophenoxy)-4-methylpyridin-3-amine
CID 79176366
4-[2-(4-bromo-3-fluorophenoxy)ethoxy]aniline
CID 65203637
6-(4-bromo-3-fluorophenoxy)-5-methylpyridin-3-amine
CID 65203527
6-(4-bromo-3-fluorophenoxy)pyrimidine-2,4-diamine
CID 80878320
2-bromo-4-(4-bromo-3-fluorophenoxy)benzoic acid
CID 107282562
4-(2,4-dibromophenoxy)benzene-1,2-diamine
CID 106748492
4-(3-bromo-4-fluorophenoxy)-2-(trifluoromethyl)aniline
CID 83232506

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-fluorophenoxy)benzene-1,2-diamine?
The IUPAC name of 4-(4-bromo-3-fluorophenoxy)benzene-1,2-diamine (CID 106748501) is 4-(4-bromo-3-fluorophenoxy)benzene-1,2-diamine.
What is the SMILES notation for 4-(4-bromo-3-fluorophenoxy)benzene-1,2-diamine?
The canonical SMILES for 4-(4-bromo-3-fluorophenoxy)benzene-1,2-diamine is Nc1ccc(Oc2ccc(Br)c(F)c2)cc1N.
What is the InChIKey of 4-(4-bromo-3-fluorophenoxy)benzene-1,2-diamine?
The InChIKey is XMVWERCJYSIRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O/c13-9-3-1-7(5-10(9)14)17-8-2-4-11(15)12(16)6-8/h1-6H,15-16H2.
What are the key properties of 4-(4-bromo-3-fluorophenoxy)benzene-1,2-diamine?
4-(4-bromo-3-fluorophenoxy)benzene-1,2-diamine has a molecular weight of 297.13 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-fluorophenoxy)benzene-1,2-diamine is sourced from PubChem (CID 106748501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).