4-bromo-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine;ethane

C12H18BrF3N2O — CID 145256340

IUPAC4-bromo-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine;ethane
SMILESCC.Nc1ccc(Br)cc1NCCOCC(F)(F)F
InChIInChI=1S/C10H12BrF3N2O.C2H6/c11-7-1-2-8(15)9(5-7)16-3-4-17-6-10(12,13)14;1-2/h1-2,5,16H,3-4,6,15H2;1-2H3
InChIKeyCWYHJQVYPXDWMT-UHFFFAOYSA-N
MW343.19 g/mol
LogP4.05
Rot. Bonds5

About 4-bromo-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine;ethane

4-bromo-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine;ethane (PubChem CID 145256340) has the molecular formula C12H18BrF3N2O and a molecular weight of 343.19 g/mol. Its IUPAC name is 4-bromo-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine;ethane.

Molecular Properties

Compound Name4-bromo-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine;ethane
PubChem CID145256340
Molecular FormulaC12H18BrF3N2O
Molecular Weight343.19 g/mol
Exact Mass342.06
IUPAC Name4-bromo-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine;ethane
SMILESCC.Nc1ccc(Br)cc1NCCOCC(F)(F)F
InChIInChI=1S/C10H12BrF3N2O.C2H6/c11-7-1-2-8(15)9(5-7)16-3-4-17-6-10(12,13)14;1-2/h1-2,5,16H,3-4,6,15H2;1-2H3
InChIKeyCWYHJQVYPXDWMT-UHFFFAOYSA-N
XLogP4.05
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.19
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine;ethane?
The IUPAC name of 4-bromo-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine;ethane (CID 145256340) is 4-bromo-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine;ethane.
What is the SMILES notation for 4-bromo-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine;ethane?
The canonical SMILES for 4-bromo-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine;ethane is CC.Nc1ccc(Br)cc1NCCOCC(F)(F)F.
What is the InChIKey of 4-bromo-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine;ethane?
The InChIKey is CWYHJQVYPXDWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF3N2O.C2H6/c11-7-1-2-8(15)9(5-7)16-3-4-17-6-10(12,13)14;1-2/h1-2,5,16H,3-4,6,15H2;1-2H3.
What are the key properties of 4-bromo-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine;ethane?
4-bromo-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine;ethane has a molecular weight of 343.19 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,2-diamine;ethane is sourced from PubChem (CID 145256340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).