4-bromo-1-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,2-diamine

C13H9BrF2N2O2 — CID 29067009

IUPAC4-bromo-1-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,2-diamine
SMILESNc1cc(Br)ccc1Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H9BrF2N2O2/c14-7-1-3-10(9(17)5-7)18-8-2-4-11-12(6-8)20-13(15,16)19-11/h1-6,18H,17H2
InChIKeyZWFKQUGZBDENCX-UHFFFAOYSA-N
MW343.13 g/mol
LogP4.10
Rot. Bonds2

About 4-bromo-1-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,2-diamine

4-bromo-1-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,2-diamine (PubChem CID 29067009) has the molecular formula C13H9BrF2N2O2 and a molecular weight of 343.13 g/mol. Its IUPAC name is 4-bromo-1-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,2-diamine
PubChem CID29067009
Molecular FormulaC13H9BrF2N2O2
Molecular Weight343.13 g/mol
Exact Mass341.98
IUPAC Name4-bromo-1-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,2-diamine
SMILESNc1cc(Br)ccc1Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H9BrF2N2O2/c14-7-1-3-10(9(17)5-7)18-8-2-4-11-12(6-8)20-13(15,16)19-11/h1-6,18H,17H2
InChIKeyZWFKQUGZBDENCX-UHFFFAOYSA-N
XLogP4.10
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.13
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-N-(4-fluorophenyl)benzene-1,2-diamine
CID 43148755
3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,3-diamine
CID 43245747
3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylbenzene-1,3-diamine
CID 115980643
3-bromo-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylpyridine-2,5-diamine
CID 104506322
4-bromo-1-N-[4-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 29066934
4-bromo-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
CID 55211103
4-bromo-1-N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]benzene-1,2-diamine
CID 130293579
4-bromo-1-N-(3,5-dichlorophenyl)benzene-1,2-diamine
CID 29066963
2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methoxypyridine-2,5-diamine
CID 43261454
4-bromo-1-N-(3,5-dichloro-4-fluorophenyl)benzene-1,2-diamine
CID 107571476
5-(4-bromoanilino)-1,3-benzodioxole-2,2-diol
CID 168964159
2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpyridine-2,5-diamine
CID 62477042

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,2-diamine (CID 29067009) is 4-bromo-1-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,2-diamine is Nc1cc(Br)ccc1Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 4-bromo-1-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,2-diamine?
The InChIKey is ZWFKQUGZBDENCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2N2O2/c14-7-1-3-10(9(17)5-7)18-8-2-4-11-12(6-8)20-13(15,16)19-11/h1-6,18H,17H2.
What are the key properties of 4-bromo-1-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,2-diamine?
4-bromo-1-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,2-diamine has a molecular weight of 343.13 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,2-diamine is sourced from PubChem (CID 29067009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).