2,7-dibromo-3,3,4,5,6,6-hexafluoro-2,7-dimethyl-1,8-dihydro-as-indacene

C14H10Br2F6 — CID 143125257

IUPAC2,7-dibromo-3,3,4,5,6,6-hexafluoro-2,7-dimethyl-1,8-dihydro-as-indacene
SMILESCC1(Br)Cc2c3c(c(F)c(F)c2C1(F)F)C(F)(F)C(C)(Br)C3
InChIInChI=1S/C14H10Br2F6/c1-11(15)3-5-6-4-12(2,16)14(21,22)8(6)10(18)9(17)7(5)13(11,19)20/h3-4H2,1-2H3
InChIKeyQKUNCXQESFZTJH-UHFFFAOYSA-N
MW452.03 g/mol
LogP5.57
Rot. Bonds

About 2,7-dibromo-3,3,4,5,6,6-hexafluoro-2,7-dimethyl-1,8-dihydro-as-indacene

2,7-dibromo-3,3,4,5,6,6-hexafluoro-2,7-dimethyl-1,8-dihydro-as-indacene (PubChem CID 143125257) has the molecular formula C14H10Br2F6 and a molecular weight of 452.03 g/mol. Its IUPAC name is 2,7-dibromo-3,3,4,5,6,6-hexafluoro-2,7-dimethyl-1,8-dihydro-as-indacene.

Molecular Properties

Compound Name2,7-dibromo-3,3,4,5,6,6-hexafluoro-2,7-dimethyl-1,8-dihydro-as-indacene
PubChem CID143125257
Molecular FormulaC14H10Br2F6
Molecular Weight452.03 g/mol
Exact Mass449.91
IUPAC Name2,7-dibromo-3,3,4,5,6,6-hexafluoro-2,7-dimethyl-1,8-dihydro-as-indacene
SMILESCC1(Br)Cc2c3c(c(F)c(F)c2C1(F)F)C(F)(F)C(C)(Br)C3
InChIInChI=1S/C14H10Br2F6/c1-11(15)3-5-6-4-12(2,16)14(21,22)8(6)10(18)9(17)7(5)13(11,19)20/h3-4H2,1-2H3
InChIKeyQKUNCXQESFZTJH-UHFFFAOYSA-N
XLogP5.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.03
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,7-dibromo-3,3,4,5,6,6-hexafluoro-2,7-dimethyl-1,8-dihydro-as-indacene with MolForge

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Related Compounds

2,7-Dibromo-3,3,4,5,6,6-hexafluoro-2,7-dipropyl-1,8-dihydro-as-indacene
CID 57634575
3,3,4,5,6,6-Hexafluoro-2,7-dipropyl-1,2,7,8-tetrahydro-as-indacene
CID 57634593
1,1,2,3,3,4,5,7-Octafluoro-2,6-dimethylindene
CID 132263923
4-Methyl-8-(trifluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacene
CID 146911957
(2R)-1,1,2,3,3,4,5,7-octafluoro-2,6-dimethylindene
CID 164150623
11-Bromo-3,4,5,6-tetrafluoro-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 90482674
(1S,8R)-11-bromo-3,4,5,6-tetrafluoro-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 95565019
(1R,8R)-11-bromo-3,4,5,6-tetrafluoro-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 98164191
(1S,8S)-11-bromo-3,4,5,6-tetrafluoro-11-prop-1-en-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 98164192
2-Bromo-4,8-dimethyl-1,2,3,5,6,7-hexahydro-s-indacene
CID 175229717

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-3,3,4,5,6,6-hexafluoro-2,7-dimethyl-1,8-dihydro-as-indacene?
The IUPAC name of 2,7-dibromo-3,3,4,5,6,6-hexafluoro-2,7-dimethyl-1,8-dihydro-as-indacene (CID 143125257) is 2,7-dibromo-3,3,4,5,6,6-hexafluoro-2,7-dimethyl-1,8-dihydro-as-indacene.
What is the SMILES notation for 2,7-dibromo-3,3,4,5,6,6-hexafluoro-2,7-dimethyl-1,8-dihydro-as-indacene?
The canonical SMILES for 2,7-dibromo-3,3,4,5,6,6-hexafluoro-2,7-dimethyl-1,8-dihydro-as-indacene is CC1(Br)Cc2c3c(c(F)c(F)c2C1(F)F)C(F)(F)C(C)(Br)C3.
What is the InChIKey of 2,7-dibromo-3,3,4,5,6,6-hexafluoro-2,7-dimethyl-1,8-dihydro-as-indacene?
The InChIKey is QKUNCXQESFZTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2F6/c1-11(15)3-5-6-4-12(2,16)14(21,22)8(6)10(18)9(17)7(5)13(11,19)20/h3-4H2,1-2H3.
What are the key properties of 2,7-dibromo-3,3,4,5,6,6-hexafluoro-2,7-dimethyl-1,8-dihydro-as-indacene?
2,7-dibromo-3,3,4,5,6,6-hexafluoro-2,7-dimethyl-1,8-dihydro-as-indacene has a molecular weight of 452.03 g/mol, XLogP of 5.57, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-3,3,4,5,6,6-hexafluoro-2,7-dimethyl-1,8-dihydro-as-indacene is sourced from PubChem (CID 143125257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).