5-bromo-1,2,6-tris(trifluoromethyl)cyclohexa-1,3-diene

C9H4BrF9 — CID 22498007

IUPAC5-bromo-1,2,6-tris(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=C(C(F)(F)F)C(C(F)(F)F)C(Br)C=C1
InChIInChI=1S/C9H4BrF9/c10-4-2-1-3(7(11,12)13)5(8(14,15)16)6(4)9(17,18)19/h1-2,4,6H
InChIKeyVJAOJBYEZMSZBY-UHFFFAOYSA-N
MW363.02 g/mol
LogP4.92
Rot. Bonds

About 5-bromo-1,2,6-tris(trifluoromethyl)cyclohexa-1,3-diene

5-bromo-1,2,6-tris(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 22498007) has the molecular formula C9H4BrF9 and a molecular weight of 363.02 g/mol. Its IUPAC name is 5-bromo-1,2,6-tris(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-1,2,6-tris(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID22498007
Molecular FormulaC9H4BrF9
Molecular Weight363.02 g/mol
Exact Mass361.94
IUPAC Name5-bromo-1,2,6-tris(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=C(C(F)(F)F)C(C(F)(F)F)C(Br)C=C1
InChIInChI=1S/C9H4BrF9/c10-4-2-1-3(7(11,12)13)5(8(14,15)16)6(4)9(17,18)19/h1-2,4,6H
InChIKeyVJAOJBYEZMSZBY-UHFFFAOYSA-N
XLogP4.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.02
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-(Bromomethyl)-5,5-difluorocyclohexa-1,3-diene
CID 18699038
1-Bromo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 23123823
2-Bromo-5-(bromomethyl)-6,6-difluorocyclohexa-1,3-diene
CID 67426993
6-(Bromomethyl)-5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 68825425
5-(2-Bromoethyl)-1,5-difluorocyclohexa-1,3-diene
CID 69908320
5-(2-Bromoethyl)-5,6-difluorocyclohexa-1,3-diene
CID 70008445
3-(1-bromoethyl)-1-fluoro-6-[(1R)-1-fluoroethyl]cyclohexa-1,3-diene
CID 70266486
5-(1-Bromoethyl)-1,5,6-trifluorocyclohexa-1,3-diene
CID 87551618
6-(Bromomethyl)-1-fluoro-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 89093880
1-(Bromomethyl)-5-fluoro-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 89260888
3-Bromo-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 89288682
6-Bromo-6-methyl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 126752661

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,2,6-tris(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-bromo-1,2,6-tris(trifluoromethyl)cyclohexa-1,3-diene (CID 22498007) is 5-bromo-1,2,6-tris(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-1,2,6-tris(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-1,2,6-tris(trifluoromethyl)cyclohexa-1,3-diene is FC(F)(F)C1=C(C(F)(F)F)C(C(F)(F)F)C(Br)C=C1.
What is the InChIKey of 5-bromo-1,2,6-tris(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is VJAOJBYEZMSZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF9/c10-4-2-1-3(7(11,12)13)5(8(14,15)16)6(4)9(17,18)19/h1-2,4,6H.
What are the key properties of 5-bromo-1,2,6-tris(trifluoromethyl)cyclohexa-1,3-diene?
5-bromo-1,2,6-tris(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 363.02 g/mol, XLogP of 4.92, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,2,6-tris(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 22498007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).