4-bromo-5-(2,4-difluorophenoxy)benzene-1,2-diamine

C12H9BrF2N2O — CID 118093676

IUPAC4-bromo-5-(2,4-difluorophenoxy)benzene-1,2-diamine
SMILESNc1cc(Br)c(Oc2ccc(F)cc2F)cc1N
InChIInChI=1S/C12H9BrF2N2O/c13-7-4-9(16)10(17)5-12(7)18-11-2-1-6(14)3-8(11)15/h1-5H,16-17H2
InChIKeyLWOGHYDSBQLCCN-UHFFFAOYSA-N
MW315.12 g/mol
LogP3.68
Rot. Bonds2

About 4-bromo-5-(2,4-difluorophenoxy)benzene-1,2-diamine

4-bromo-5-(2,4-difluorophenoxy)benzene-1,2-diamine (PubChem CID 118093676) has the molecular formula C12H9BrF2N2O and a molecular weight of 315.12 g/mol. Its IUPAC name is 4-bromo-5-(2,4-difluorophenoxy)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-(2,4-difluorophenoxy)benzene-1,2-diamine
PubChem CID118093676
Molecular FormulaC12H9BrF2N2O
Molecular Weight315.12 g/mol
Exact Mass313.99
IUPAC Name4-bromo-5-(2,4-difluorophenoxy)benzene-1,2-diamine
SMILESNc1cc(Br)c(Oc2ccc(F)cc2F)cc1N
InChIInChI=1S/C12H9BrF2N2O/c13-7-4-9(16)10(17)5-12(7)18-11-2-1-6(14)3-8(11)15/h1-5H,16-17H2
InChIKeyLWOGHYDSBQLCCN-UHFFFAOYSA-N
XLogP3.68
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 53.68
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

1,2-Benzenediamine, 4-(4-aminophenoxy)-
CID 80434
3,3',4,4'-Tetraaminodiphenyl ether
CID 75887
4-Bromo-5-methoxybenzene-1,2-diamine
CID 13303571
4-Bromo-3-(trifluoromethoxy)aniline
CID 14129198
4-Bromo-3-ethoxyaniline
CID 7015503
4-Bromo-5-(trifluoromethoxy)-1,2-phenylenediamine
CID 26985379
3-Bromo-4-(3-fluorophenoxy)aniline
CID 61718688
4-Phenoxybenzene-1,2-diamine
CID 10655643
3-Bromo-4-(4-fluorophenoxy)aniline
CID 2767854
4-Bromo-2-fluoro-5-isopropoxyaniline
CID 13229090
4-Bromo-5-ethoxy-2-fluoroaniline
CID 13281429
4-(4-Bromo-2-fluorophenoxy)aniline
CID 13533730

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2,4-difluorophenoxy)benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-(2,4-difluorophenoxy)benzene-1,2-diamine (CID 118093676) is 4-bromo-5-(2,4-difluorophenoxy)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-(2,4-difluorophenoxy)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-(2,4-difluorophenoxy)benzene-1,2-diamine is Nc1cc(Br)c(Oc2ccc(F)cc2F)cc1N.
What is the InChIKey of 4-bromo-5-(2,4-difluorophenoxy)benzene-1,2-diamine?
The InChIKey is LWOGHYDSBQLCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2N2O/c13-7-4-9(16)10(17)5-12(7)18-11-2-1-6(14)3-8(11)15/h1-5H,16-17H2.
What are the key properties of 4-bromo-5-(2,4-difluorophenoxy)benzene-1,2-diamine?
4-bromo-5-(2,4-difluorophenoxy)benzene-1,2-diamine has a molecular weight of 315.12 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2,4-difluorophenoxy)benzene-1,2-diamine is sourced from PubChem (CID 118093676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).