2-N-(4-bromo-2-fluoro-3-prop-2-enoxyphenyl)-3,4-difluorobenzene-1,2-diamine

C15H12BrF3N2O — CID 67119767

IUPAC2-N-(4-bromo-2-fluoro-3-prop-2-enoxyphenyl)-3,4-difluorobenzene-1,2-diamine
SMILESC=CCOc1c(Br)ccc(Nc2c(N)ccc(F)c2F)c1F
InChIInChI=1S/C15H12BrF3N2O/c1-2-7-22-15-8(16)3-6-11(13(15)19)21-14-10(20)5-4-9(17)12(14)18/h2-6,21H,1,7,20H2
InChIKeyASCFXFPJTGKWPK-UHFFFAOYSA-N
MW373.17 g/mol
LogP4.76
Rot. Bonds5

About 2-N-(4-bromo-2-fluoro-3-prop-2-enoxyphenyl)-3,4-difluorobenzene-1,2-diamine

2-N-(4-bromo-2-fluoro-3-prop-2-enoxyphenyl)-3,4-difluorobenzene-1,2-diamine (PubChem CID 67119767) has the molecular formula C15H12BrF3N2O and a molecular weight of 373.17 g/mol. Its IUPAC name is 2-N-(4-bromo-2-fluoro-3-prop-2-enoxyphenyl)-3,4-difluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-2-fluoro-3-prop-2-enoxyphenyl)-3,4-difluorobenzene-1,2-diamine
PubChem CID67119767
Molecular FormulaC15H12BrF3N2O
Molecular Weight373.17 g/mol
Exact Mass372.01
IUPAC Name2-N-(4-bromo-2-fluoro-3-prop-2-enoxyphenyl)-3,4-difluorobenzene-1,2-diamine
SMILESC=CCOc1c(Br)ccc(Nc2c(N)ccc(F)c2F)c1F
InChIInChI=1S/C15H12BrF3N2O/c1-2-7-22-15-8(16)3-6-11(13(15)19)21-14-10(20)5-4-9(17)12(14)18/h2-6,21H,1,7,20H2
InChIKeyASCFXFPJTGKWPK-UHFFFAOYSA-N
XLogP4.76
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.17
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-2-fluoro-3-prop-2-enoxyphenyl)-3,4-difluorobenzene-1,2-diamine?
The IUPAC name of 2-N-(4-bromo-2-fluoro-3-prop-2-enoxyphenyl)-3,4-difluorobenzene-1,2-diamine (CID 67119767) is 2-N-(4-bromo-2-fluoro-3-prop-2-enoxyphenyl)-3,4-difluorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-(4-bromo-2-fluoro-3-prop-2-enoxyphenyl)-3,4-difluorobenzene-1,2-diamine?
The canonical SMILES for 2-N-(4-bromo-2-fluoro-3-prop-2-enoxyphenyl)-3,4-difluorobenzene-1,2-diamine is C=CCOc1c(Br)ccc(Nc2c(N)ccc(F)c2F)c1F.
What is the InChIKey of 2-N-(4-bromo-2-fluoro-3-prop-2-enoxyphenyl)-3,4-difluorobenzene-1,2-diamine?
The InChIKey is ASCFXFPJTGKWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3N2O/c1-2-7-22-15-8(16)3-6-11(13(15)19)21-14-10(20)5-4-9(17)12(14)18/h2-6,21H,1,7,20H2.
What are the key properties of 2-N-(4-bromo-2-fluoro-3-prop-2-enoxyphenyl)-3,4-difluorobenzene-1,2-diamine?
2-N-(4-bromo-2-fluoro-3-prop-2-enoxyphenyl)-3,4-difluorobenzene-1,2-diamine has a molecular weight of 373.17 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-bromo-2-fluoro-3-prop-2-enoxyphenyl)-3,4-difluorobenzene-1,2-diamine is sourced from PubChem (CID 67119767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).