4-bromo-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine

C8H8BrF3N2 — CID 43115449

IUPAC4-bromo-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
SMILESNc1cc(Br)ccc1NCC(F)(F)F
InChIInChI=1S/C8H8BrF3N2/c9-5-1-2-7(6(13)3-5)14-4-8(10,11)12/h1-3,14H,4,13H2
InChIKeyMTXXEZSDXVRPLK-UHFFFAOYSA-N
MW269.06 g/mol
LogP3.01
Rot. Bonds2

About 4-bromo-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine

4-bromo-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine (PubChem CID 43115449) has the molecular formula C8H8BrF3N2 and a molecular weight of 269.06 g/mol. Its IUPAC name is 4-bromo-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
PubChem CID43115449
Molecular FormulaC8H8BrF3N2
Molecular Weight269.06 g/mol
Exact Mass267.98
IUPAC Name4-bromo-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
SMILESNc1cc(Br)ccc1NCC(F)(F)F
InChIInChI=1S/C8H8BrF3N2/c9-5-1-2-7(6(13)3-5)14-4-8(10,11)12/h1-3,14H,4,13H2
InChIKeyMTXXEZSDXVRPLK-UHFFFAOYSA-N
XLogP3.01
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.06
LogP ≤ 53.01
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-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine (CID 43115449) is 4-bromo-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine is Nc1cc(Br)ccc1NCC(F)(F)F.
What is the InChIKey of 4-bromo-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine?
The InChIKey is MTXXEZSDXVRPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N2/c9-5-1-2-7(6(13)3-5)14-4-8(10,11)12/h1-3,14H,4,13H2.
What are the key properties of 4-bromo-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine?
4-bromo-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine has a molecular weight of 269.06 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine is sourced from PubChem (CID 43115449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).