1-[(2S)-4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butyl]adamantane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)pentane

C24H34F12 — CID 91107871

IUPAC1-[(2S)-4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butyl]adamantane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)pentane
SMILESCCCC(C)(C(F)(F)F)C(F)(F)F.C[C@@H](CC12CC3CC(CC(C3)C1)C2)C(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H24F6.C7H10F6/c1-10(14(2,16(18,19)20)17(21,22)23)6-15-7-11-3-12(8-15)5-13(4-11)9-15;1-3-4-5(2,6(8,9)10)7(11,12)13/h10-13H,3-9H2,1-2H3;3-4H2,1-2H3/t10-,11?,12?,13?,15?;/m0./s1
InChIKeyYGKPFHGZEUFGQL-JQFGMIAUSA-N
MW550.51 g/mol
LogP10.28
Rot. Bonds5

About 1-[(2S)-4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butyl]adamantane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)pentane

1-[(2S)-4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butyl]adamantane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)pentane (PubChem CID 91107871) has the molecular formula C24H34F12 and a molecular weight of 550.51 g/mol. Its IUPAC name is 1-[(2S)-4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butyl]adamantane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)pentane.

Molecular Properties

Compound Name1-[(2S)-4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butyl]adamantane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)pentane
PubChem CID91107871
Molecular FormulaC24H34F12
Molecular Weight550.51 g/mol
Exact Mass550.25
IUPAC Name1-[(2S)-4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butyl]adamantane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)pentane
SMILESCCCC(C)(C(F)(F)F)C(F)(F)F.C[C@@H](CC12CC3CC(CC(C3)C1)C2)C(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H24F6.C7H10F6/c1-10(14(2,16(18,19)20)17(21,22)23)6-15-7-11-3-12(8-15)5-13(4-11)9-15;1-3-4-5(2,6(8,9)10)7(11,12)13/h10-13H,3-9H2,1-2H3;3-4H2,1-2H3/t10-,11?,12?,13?,15?;/m0./s1
InChIKeyYGKPFHGZEUFGQL-JQFGMIAUSA-N
XLogP10.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.51
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butyl]adamantane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)pentane?
The IUPAC name of 1-[(2S)-4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butyl]adamantane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)pentane (CID 91107871) is 1-[(2S)-4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butyl]adamantane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)pentane.
What is the SMILES notation for 1-[(2S)-4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butyl]adamantane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)pentane?
The canonical SMILES for 1-[(2S)-4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butyl]adamantane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)pentane is CCCC(C)(C(F)(F)F)C(F)(F)F.C[C@@H](CC12CC3CC(CC(C3)C1)C2)C(C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[(2S)-4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butyl]adamantane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)pentane?
The InChIKey is YGKPFHGZEUFGQL-JQFGMIAUSA-N. The full InChI is InChI=1S/C17H24F6.C7H10F6/c1-10(14(2,16(18,19)20)17(21,22)23)6-15-7-11-3-12(8-15)5-13(4-11)9-15;1-3-4-5(2,6(8,9)10)7(11,12)13/h10-13H,3-9H2,1-2H3;3-4H2,1-2H3/t10-,11?,12?,13?,15?;/m0./s1.
What are the key properties of 1-[(2S)-4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butyl]adamantane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)pentane?
1-[(2S)-4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butyl]adamantane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)pentane has a molecular weight of 550.51 g/mol, XLogP of 10.28, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butyl]adamantane;1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)pentane is sourced from PubChem (CID 91107871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).