4-bromo-5-fluoro-2-N-(4,4,4-trifluorobutan-2-yl)benzene-1,2-diamine

C10H11BrF4N2 — CID 114129629

IUPAC4-bromo-5-fluoro-2-N-(4,4,4-trifluorobutan-2-yl)benzene-1,2-diamine
SMILESCC(CC(F)(F)F)Nc1cc(Br)c(F)cc1N
InChIInChI=1S/C10H11BrF4N2/c1-5(4-10(13,14)15)17-9-2-6(11)7(12)3-8(9)16/h2-3,5,17H,4,16H2,1H3
InChIKeyOPVWESBNBUDWLL-UHFFFAOYSA-N
MW315.11 g/mol
LogP3.92
Rot. Bonds3

About 4-bromo-5-fluoro-2-N-(4,4,4-trifluorobutan-2-yl)benzene-1,2-diamine

4-bromo-5-fluoro-2-N-(4,4,4-trifluorobutan-2-yl)benzene-1,2-diamine (PubChem CID 114129629) has the molecular formula C10H11BrF4N2 and a molecular weight of 315.11 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-N-(4,4,4-trifluorobutan-2-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-N-(4,4,4-trifluorobutan-2-yl)benzene-1,2-diamine
PubChem CID114129629
Molecular FormulaC10H11BrF4N2
Molecular Weight315.11 g/mol
Exact Mass314.00
IUPAC Name4-bromo-5-fluoro-2-N-(4,4,4-trifluorobutan-2-yl)benzene-1,2-diamine
SMILESCC(CC(F)(F)F)Nc1cc(Br)c(F)cc1N
InChIInChI=1S/C10H11BrF4N2/c1-5(4-10(13,14)15)17-9-2-6(11)7(12)3-8(9)16/h2-3,5,17H,4,16H2,1H3
InChIKeyOPVWESBNBUDWLL-UHFFFAOYSA-N
XLogP3.92
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.11
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-N-(4,4,4-trifluorobutan-2-yl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-2-N-(4,4,4-trifluorobutan-2-yl)benzene-1,2-diamine (CID 114129629) is 4-bromo-5-fluoro-2-N-(4,4,4-trifluorobutan-2-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-2-N-(4,4,4-trifluorobutan-2-yl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-2-N-(4,4,4-trifluorobutan-2-yl)benzene-1,2-diamine is CC(CC(F)(F)F)Nc1cc(Br)c(F)cc1N.
What is the InChIKey of 4-bromo-5-fluoro-2-N-(4,4,4-trifluorobutan-2-yl)benzene-1,2-diamine?
The InChIKey is OPVWESBNBUDWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF4N2/c1-5(4-10(13,14)15)17-9-2-6(11)7(12)3-8(9)16/h2-3,5,17H,4,16H2,1H3.
What are the key properties of 4-bromo-5-fluoro-2-N-(4,4,4-trifluorobutan-2-yl)benzene-1,2-diamine?
4-bromo-5-fluoro-2-N-(4,4,4-trifluorobutan-2-yl)benzene-1,2-diamine has a molecular weight of 315.11 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-N-(4,4,4-trifluorobutan-2-yl)benzene-1,2-diamine is sourced from PubChem (CID 114129629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).