4-(2-bromoethyl)-5-(trifluoromethyl)benzene-1,2-diamine

C9H10BrF3N2 — CID 90872228

IUPAC4-(2-bromoethyl)-5-(trifluoromethyl)benzene-1,2-diamine
SMILESNc1cc(CCBr)c(C(F)(F)F)cc1N
InChIInChI=1S/C9H10BrF3N2/c10-2-1-5-3-7(14)8(15)4-6(5)9(11,12)13/h3-4H,1-2,14-15H2
InChIKeyNSDVGEGHTVYKCK-UHFFFAOYSA-N
MW283.09 g/mol
LogP2.81
Rot. Bonds2

About 4-(2-bromoethyl)-5-(trifluoromethyl)benzene-1,2-diamine

4-(2-bromoethyl)-5-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 90872228) has the molecular formula C9H10BrF3N2 and a molecular weight of 283.09 g/mol. Its IUPAC name is 4-(2-bromoethyl)-5-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-(2-bromoethyl)-5-(trifluoromethyl)benzene-1,2-diamine
PubChem CID90872228
Molecular FormulaC9H10BrF3N2
Molecular Weight283.09 g/mol
Exact Mass282.00
IUPAC Name4-(2-bromoethyl)-5-(trifluoromethyl)benzene-1,2-diamine
SMILESNc1cc(CCBr)c(C(F)(F)F)cc1N
InChIInChI=1S/C9H10BrF3N2/c10-2-1-5-3-7(14)8(15)4-6(5)9(11,12)13/h3-4H,1-2,14-15H2
InChIKeyNSDVGEGHTVYKCK-UHFFFAOYSA-N
XLogP2.81
TPSA52.04 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 ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-5-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 4-(2-bromoethyl)-5-(trifluoromethyl)benzene-1,2-diamine (CID 90872228) is 4-(2-bromoethyl)-5-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-(2-bromoethyl)-5-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 4-(2-bromoethyl)-5-(trifluoromethyl)benzene-1,2-diamine is Nc1cc(CCBr)c(C(F)(F)F)cc1N.
What is the InChIKey of 4-(2-bromoethyl)-5-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is NSDVGEGHTVYKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF3N2/c10-2-1-5-3-7(14)8(15)4-6(5)9(11,12)13/h3-4H,1-2,14-15H2.
What are the key properties of 4-(2-bromoethyl)-5-(trifluoromethyl)benzene-1,2-diamine?
4-(2-bromoethyl)-5-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 283.09 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-5-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 90872228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).