1-bromo-1,1,2,2,6,6,6-heptafluoro-5-methylhexane

C7H8BrF7 — CID 87921894

IUPAC1-bromo-1,1,2,2,6,6,6-heptafluoro-5-methylhexane
SMILESCC(CCC(F)(F)C(F)(F)Br)C(F)(F)F
InChIInChI=1S/C7H8BrF7/c1-4(6(11,12)13)2-3-5(9,10)7(8,14)15/h4H,2-3H2,1H3
InChIKeyXFOJVWYWTWFMQI-UHFFFAOYSA-N
MW305.03 g/mol
LogP4.59
Rot. Bonds4

About 1-bromo-1,1,2,2,6,6,6-heptafluoro-5-methylhexane

1-bromo-1,1,2,2,6,6,6-heptafluoro-5-methylhexane (PubChem CID 87921894) has the molecular formula C7H8BrF7 and a molecular weight of 305.03 g/mol. Its IUPAC name is 1-bromo-1,1,2,2,6,6,6-heptafluoro-5-methylhexane.

Molecular Properties

Compound Name1-bromo-1,1,2,2,6,6,6-heptafluoro-5-methylhexane
PubChem CID87921894
Molecular FormulaC7H8BrF7
Molecular Weight305.03 g/mol
Exact Mass303.97
IUPAC Name1-bromo-1,1,2,2,6,6,6-heptafluoro-5-methylhexane
SMILESCC(CCC(F)(F)C(F)(F)Br)C(F)(F)F
InChIInChI=1S/C7H8BrF7/c1-4(6(11,12)13)2-3-5(9,10)7(8,14)15/h4H,2-3H2,1H3
InChIKeyXFOJVWYWTWFMQI-UHFFFAOYSA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.03
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Bromo-3,3-difluoro-4-methylpentane
CID 131616396
(4-Bromo-3,3,4,4-tetrafluorobutyl)cyclopropane
CID 15524382
5-Bromo-1,1,1,2-tetrafluoro-2-methylpentane
CID 58901253
6-Bromo-1,1,1-trifluoro-2-(trifluoromethyl)hexane
CID 87331014
5-Bromo-1,1,1-trifluoro-2-methylpentane
CID 87921956
1-Bromo-5,5-difluoro-2-methylhexane
CID 126844343
1-Bromo-2,2-difluoro-4-methylpentane
CID 115022141
6-Bromo-1,1,1-trifluoro-5-methylhexane
CID 116536311
3-(Bromomethyl)-1,1,1-trifluoro-5-methylhexane
CID 121208220
(3R)-3-(bromomethyl)-1,1,1-trifluoro-5-methylhexane
CID 129359673
(3S)-3-(bromomethyl)-1,1,1-trifluoro-5-methylhexane
CID 129359674
5-Bromo-1,1,1-trifluoro-4-methylpentane
CID 130872181

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1,1,2,2,6,6,6-heptafluoro-5-methylhexane?
The IUPAC name of 1-bromo-1,1,2,2,6,6,6-heptafluoro-5-methylhexane (CID 87921894) is 1-bromo-1,1,2,2,6,6,6-heptafluoro-5-methylhexane.
What is the SMILES notation for 1-bromo-1,1,2,2,6,6,6-heptafluoro-5-methylhexane?
The canonical SMILES for 1-bromo-1,1,2,2,6,6,6-heptafluoro-5-methylhexane is CC(CCC(F)(F)C(F)(F)Br)C(F)(F)F.
What is the InChIKey of 1-bromo-1,1,2,2,6,6,6-heptafluoro-5-methylhexane?
The InChIKey is XFOJVWYWTWFMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF7/c1-4(6(11,12)13)2-3-5(9,10)7(8,14)15/h4H,2-3H2,1H3.
What are the key properties of 1-bromo-1,1,2,2,6,6,6-heptafluoro-5-methylhexane?
1-bromo-1,1,2,2,6,6,6-heptafluoro-5-methylhexane has a molecular weight of 305.03 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,1,2,2,6,6,6-heptafluoro-5-methylhexane is sourced from PubChem (CID 87921894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).