1,6,6-trifluoro-3-(trifluoromethyl)adamantane

C11H12F6 — CID 12701455

IUPAC1,6,6-trifluoro-3-(trifluoromethyl)adamantane
SMILESFC12CC3CC(C(F)(F)F)(CC(C1)C3(F)F)C2
InChIInChI=1S/C11H12F6/c12-9-3-6-1-8(5-9,11(15,16)17)2-7(4-9)10(6,13)14/h6-7H,1-5H2
InChIKeyIJQKHKJOFILEEM-UHFFFAOYSA-N
MW258.20 g/mol
LogP4.10
Rot. Bonds

About 1,6,6-trifluoro-3-(trifluoromethyl)adamantane

1,6,6-trifluoro-3-(trifluoromethyl)adamantane (PubChem CID 12701455) has the molecular formula C11H12F6 and a molecular weight of 258.20 g/mol. Its IUPAC name is 1,6,6-trifluoro-3-(trifluoromethyl)adamantane.

Molecular Properties

Compound Name1,6,6-trifluoro-3-(trifluoromethyl)adamantane
PubChem CID12701455
Molecular FormulaC11H12F6
Molecular Weight258.20 g/mol
Exact Mass258.08
IUPAC Name1,6,6-trifluoro-3-(trifluoromethyl)adamantane
SMILESFC12CC3CC(C(F)(F)F)(CC(C1)C3(F)F)C2
InChIInChI=1S/C11H12F6/c12-9-3-6-1-8(5-9,11(15,16)17)2-7(4-9)10(6,13)14/h6-7H,1-5H2
InChIKeyIJQKHKJOFILEEM-UHFFFAOYSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2-Difluoro-adamantane
CID 3592660
2,2-Difluoroadamantane
CID 1536378
1-Fluoroadamantane
CID 136608
2-Fluoroadamantane
CID 140118
1,3-Difluoroadamantane
CID 13620132
1,3-Bis(1,1,2,3,3,3-hexafluoropropyl)adamantane
CID 13076704
Perfluoro-1,3-dimethyladamantane
CID 64307
1,3,5-Trifluoroadamantane
CID 12566525
Tetrafluoroadamantane
CID 12566526
1-(Trifluoromethyl)adamantane
CID 12736367
1-Fluoro-3-(trifluoromethyl)adamantane
CID 13401036
1,3,5,7-Tetrakis(1,1,2,3,3,3-hexafluoropropyl)adamantane
CID 15524972

Frequently Asked Questions

What is the IUPAC name of 1,6,6-trifluoro-3-(trifluoromethyl)adamantane?
The IUPAC name of 1,6,6-trifluoro-3-(trifluoromethyl)adamantane (CID 12701455) is 1,6,6-trifluoro-3-(trifluoromethyl)adamantane.
What is the SMILES notation for 1,6,6-trifluoro-3-(trifluoromethyl)adamantane?
The canonical SMILES for 1,6,6-trifluoro-3-(trifluoromethyl)adamantane is FC12CC3CC(C(F)(F)F)(CC(C1)C3(F)F)C2.
What is the InChIKey of 1,6,6-trifluoro-3-(trifluoromethyl)adamantane?
The InChIKey is IJQKHKJOFILEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6/c12-9-3-6-1-8(5-9,11(15,16)17)2-7(4-9)10(6,13)14/h6-7H,1-5H2.
What are the key properties of 1,6,6-trifluoro-3-(trifluoromethyl)adamantane?
1,6,6-trifluoro-3-(trifluoromethyl)adamantane has a molecular weight of 258.20 g/mol, XLogP of 4.10, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,6-trifluoro-3-(trifluoromethyl)adamantane is sourced from PubChem (CID 12701455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).