2-N-(3-bromo-5-methoxyphenyl)-3,4-difluorobenzene-1,2-diamine

C13H11BrF2N2O — CID 82857399

IUPAC2-N-(3-bromo-5-methoxyphenyl)-3,4-difluorobenzene-1,2-diamine
SMILESCOc1cc(Br)cc(Nc2c(N)ccc(F)c2F)c1
InChIInChI=1S/C13H11BrF2N2O/c1-19-9-5-7(14)4-8(6-9)18-13-11(17)3-2-10(15)12(13)16/h2-6,18H,17H2,1H3
InChIKeyRACMLTHMZWEKTN-UHFFFAOYSA-N
MW329.14 g/mol
LogP4.06
Rot. Bonds3

About 2-N-(3-bromo-5-methoxyphenyl)-3,4-difluorobenzene-1,2-diamine

2-N-(3-bromo-5-methoxyphenyl)-3,4-difluorobenzene-1,2-diamine (PubChem CID 82857399) has the molecular formula C13H11BrF2N2O and a molecular weight of 329.14 g/mol. Its IUPAC name is 2-N-(3-bromo-5-methoxyphenyl)-3,4-difluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-bromo-5-methoxyphenyl)-3,4-difluorobenzene-1,2-diamine
PubChem CID82857399
Molecular FormulaC13H11BrF2N2O
Molecular Weight329.14 g/mol
Exact Mass328.00
IUPAC Name2-N-(3-bromo-5-methoxyphenyl)-3,4-difluorobenzene-1,2-diamine
SMILESCOc1cc(Br)cc(Nc2c(N)ccc(F)c2F)c1
InChIInChI=1S/C13H11BrF2N2O/c1-19-9-5-7(14)4-8(6-9)18-13-11(17)3-2-10(15)12(13)16/h2-6,18H,17H2,1H3
InChIKeyRACMLTHMZWEKTN-UHFFFAOYSA-N
XLogP4.06
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-bromo-5-methoxyphenyl)-3,4-difluorobenzene-1,2-diamine?
The IUPAC name of 2-N-(3-bromo-5-methoxyphenyl)-3,4-difluorobenzene-1,2-diamine (CID 82857399) is 2-N-(3-bromo-5-methoxyphenyl)-3,4-difluorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-(3-bromo-5-methoxyphenyl)-3,4-difluorobenzene-1,2-diamine?
The canonical SMILES for 2-N-(3-bromo-5-methoxyphenyl)-3,4-difluorobenzene-1,2-diamine is COc1cc(Br)cc(Nc2c(N)ccc(F)c2F)c1.
What is the InChIKey of 2-N-(3-bromo-5-methoxyphenyl)-3,4-difluorobenzene-1,2-diamine?
The InChIKey is RACMLTHMZWEKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2O/c1-19-9-5-7(14)4-8(6-9)18-13-11(17)3-2-10(15)12(13)16/h2-6,18H,17H2,1H3.
What are the key properties of 2-N-(3-bromo-5-methoxyphenyl)-3,4-difluorobenzene-1,2-diamine?
2-N-(3-bromo-5-methoxyphenyl)-3,4-difluorobenzene-1,2-diamine has a molecular weight of 329.14 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-bromo-5-methoxyphenyl)-3,4-difluorobenzene-1,2-diamine is sourced from PubChem (CID 82857399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).