2,6-dibromo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine

C7H6Br2F3N — CID 163537804

IUPAC2,6-dibromo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
SMILESNC1=C(Br)C=C(C(F)(F)F)CC1Br
InChIInChI=1S/C7H6Br2F3N/c8-4-1-3(7(10,11)12)2-5(9)6(4)13/h1,5H,2,13H2
InChIKeyDYMVMULJTWLFKG-UHFFFAOYSA-N
MW320.93 g/mol
LogP3.21
Rot. Bonds

About 2,6-dibromo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine

2,6-dibromo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine (PubChem CID 163537804) has the molecular formula C7H6Br2F3N and a molecular weight of 320.93 g/mol. Its IUPAC name is 2,6-dibromo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name2,6-dibromo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
PubChem CID163537804
Molecular FormulaC7H6Br2F3N
Molecular Weight320.93 g/mol
Exact Mass318.88
IUPAC Name2,6-dibromo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
SMILESNC1=C(Br)C=C(C(F)(F)F)CC1Br
InChIInChI=1S/C7H6Br2F3N/c8-4-1-3(7(10,11)12)2-5(9)6(4)13/h1,5H,2,13H2
InChIKeyDYMVMULJTWLFKG-UHFFFAOYSA-N
XLogP3.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.93
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
The IUPAC name of 2,6-dibromo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine (CID 163537804) is 2,6-dibromo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 2,6-dibromo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 2,6-dibromo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine is NC1=C(Br)C=C(C(F)(F)F)CC1Br.
What is the InChIKey of 2,6-dibromo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
The InChIKey is DYMVMULJTWLFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Br2F3N/c8-4-1-3(7(10,11)12)2-5(9)6(4)13/h1,5H,2,13H2.
What are the key properties of 2,6-dibromo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
2,6-dibromo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine has a molecular weight of 320.93 g/mol, XLogP of 3.21, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 163537804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).