4-bromo-1-N-ethyl-5-(trifluoromethyl)benzene-1,2-diamine

C9H10BrF3N2 — CID 59176983

IUPAC4-bromo-1-N-ethyl-5-(trifluoromethyl)benzene-1,2-diamine
SMILESCCNc1cc(C(F)(F)F)c(Br)cc1N
InChIInChI=1S/C9H10BrF3N2/c1-2-15-8-3-5(9(11,12)13)6(10)4-7(8)14/h3-4,15H,2,14H2,1H3
InChIKeyIZBHKIFENIUBIZ-UHFFFAOYSA-N
MW283.09 g/mol
LogP3.48
Rot. Bonds2

About 4-bromo-1-N-ethyl-5-(trifluoromethyl)benzene-1,2-diamine

4-bromo-1-N-ethyl-5-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 59176983) has the molecular formula C9H10BrF3N2 and a molecular weight of 283.09 g/mol. Its IUPAC name is 4-bromo-1-N-ethyl-5-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-ethyl-5-(trifluoromethyl)benzene-1,2-diamine
PubChem CID59176983
Molecular FormulaC9H10BrF3N2
Molecular Weight283.09 g/mol
Exact Mass282.00
IUPAC Name4-bromo-1-N-ethyl-5-(trifluoromethyl)benzene-1,2-diamine
SMILESCCNc1cc(C(F)(F)F)c(Br)cc1N
InChIInChI=1S/C9H10BrF3N2/c1-2-15-8-3-5(9(11,12)13)6(10)4-7(8)14/h3-4,15H,2,14H2,1H3
InChIKeyIZBHKIFENIUBIZ-UHFFFAOYSA-N
XLogP3.48
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.09
LogP ≤ 53.48
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-ethyl-5-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-ethyl-5-(trifluoromethyl)benzene-1,2-diamine (CID 59176983) is 4-bromo-1-N-ethyl-5-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-ethyl-5-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-ethyl-5-(trifluoromethyl)benzene-1,2-diamine is CCNc1cc(C(F)(F)F)c(Br)cc1N.
What is the InChIKey of 4-bromo-1-N-ethyl-5-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is IZBHKIFENIUBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF3N2/c1-2-15-8-3-5(9(11,12)13)6(10)4-7(8)14/h3-4,15H,2,14H2,1H3.
What are the key properties of 4-bromo-1-N-ethyl-5-(trifluoromethyl)benzene-1,2-diamine?
4-bromo-1-N-ethyl-5-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 283.09 g/mol, XLogP of 3.48, 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-ethyl-5-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 59176983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).