3,6-dibromo-4,5-bis(trifluoromethyl)benzene-1,2-diamine

C8H4Br2F6N2 — CID 175668720

IUPAC3,6-dibromo-4,5-bis(trifluoromethyl)benzene-1,2-diamine
SMILESNc1c(N)c(Br)c(C(F)(F)F)c(C(F)(F)F)c1Br
InChIInChI=1S/C8H4Br2F6N2/c9-3-1(7(11,12)13)2(8(14,15)16)4(10)6(18)5(3)17/h17-18H2
InChIKeyLOUFXROJZPLSJU-UHFFFAOYSA-N
MW401.93 g/mol
LogP4.41
Rot. Bonds

About 3,6-dibromo-4,5-bis(trifluoromethyl)benzene-1,2-diamine

3,6-dibromo-4,5-bis(trifluoromethyl)benzene-1,2-diamine (PubChem CID 175668720) has the molecular formula C8H4Br2F6N2 and a molecular weight of 401.93 g/mol. Its IUPAC name is 3,6-dibromo-4,5-bis(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3,6-dibromo-4,5-bis(trifluoromethyl)benzene-1,2-diamine
PubChem CID175668720
Molecular FormulaC8H4Br2F6N2
Molecular Weight401.93 g/mol
Exact Mass399.86
IUPAC Name3,6-dibromo-4,5-bis(trifluoromethyl)benzene-1,2-diamine
SMILESNc1c(N)c(Br)c(C(F)(F)F)c(C(F)(F)F)c1Br
InChIInChI=1S/C8H4Br2F6N2/c9-3-1(7(11,12)13)2(8(14,15)16)4(10)6(18)5(3)17/h17-18H2
InChIKeyLOUFXROJZPLSJU-UHFFFAOYSA-N
XLogP4.41
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.93
LogP ≤ 54.41
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 3,6-dibromo-4,5-bis(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 3,6-dibromo-4,5-bis(trifluoromethyl)benzene-1,2-diamine (CID 175668720) is 3,6-dibromo-4,5-bis(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 3,6-dibromo-4,5-bis(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 3,6-dibromo-4,5-bis(trifluoromethyl)benzene-1,2-diamine is Nc1c(N)c(Br)c(C(F)(F)F)c(C(F)(F)F)c1Br.
What is the InChIKey of 3,6-dibromo-4,5-bis(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is LOUFXROJZPLSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2F6N2/c9-3-1(7(11,12)13)2(8(14,15)16)4(10)6(18)5(3)17/h17-18H2.
What are the key properties of 3,6-dibromo-4,5-bis(trifluoromethyl)benzene-1,2-diamine?
3,6-dibromo-4,5-bis(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 401.93 g/mol, XLogP of 4.41, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-4,5-bis(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 175668720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).