(1R,4S)-5,6-dimethyl-5-(trifluoromethyl)bicyclo[2.1.1]hexane;methane;1,1,2,2,3,4,4,5,5-nonafluoro-3,6-dimethylcyclohexane;1,2,4,5-tetrafluoro-3,6-dimethylcyclohexane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane

C38H51F25 — CID 159423724

IUPAC(1R,4S)-5,6-dimethyl-5-(trifluoromethyl)bicyclo[2.1.1]hexane;methane;1,1,2,2,3,4,4,5,5-nonafluoro-3,6-dimethylcyclohexane;1,2,4,5-tetrafluoro-3,6-dimethylcyclohexane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane
SMILESC.CC1C(C(F)(F)F)C(C(F)(F)F)C(C)[C@@H](C)C1C(F)(F)F.CC1C(F)(F)C(F)(F)C(C)(F)C(F)(F)C1(F)F.CC1C(F)C(F)C(C)C(F)C1F.CC1[C@H]2CC[C@@H]1C2(C)C(F)(F)F
InChIInChI=1S/C12H15F9.C9H13F3.C8H7F9.C8H12F4.CH4/c1-4-5(2)8(11(16,17)18)9(12(19,20)21)6(3)7(4)10(13,14)15;1-5-6-3-4-7(5)8(6,2)9(10,11)12;1-3-5(10,11)7(14,15)4(2,9)8(16,17)6(3,12)13;1-3-5(9)7(11)4(2)8(12)6(3)10;/h4-9H,1-3H3;5-7H,3-4H2,1-2H3;3H,1-2H3;3-8H,1-2H3;1H4/t4-,5?,6?,7?,8?,9?;5?,6-,7+,8?;;;/m1..../s1
InChIKeyLQBRERAUHAHIFR-IFVPMRICSA-N
MW982.78 g/mol
LogP15.84
Rot. Bonds

About (1R,4S)-5,6-dimethyl-5-(trifluoromethyl)bicyclo[2.1.1]hexane;methane;1,1,2,2,3,4,4,5,5-nonafluoro-3,6-dimethylcyclohexane;1,2,4,5-tetrafluoro-3,6-dimethylcyclohexane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane

(1R,4S)-5,6-dimethyl-5-(trifluoromethyl)bicyclo[2.1.1]hexane;methane;1,1,2,2,3,4,4,5,5-nonafluoro-3,6-dimethylcyclohexane;1,2,4,5-tetrafluoro-3,6-dimethylcyclohexane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane (PubChem CID 159423724) has the molecular formula C38H51F25 and a molecular weight of 982.78 g/mol. Its IUPAC name is (1R,4S)-5,6-dimethyl-5-(trifluoromethyl)bicyclo[2.1.1]hexane;methane;1,1,2,2,3,4,4,5,5-nonafluoro-3,6-dimethylcyclohexane;1,2,4,5-tetrafluoro-3,6-dimethylcyclohexane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane.

Molecular Properties

Compound Name(1R,4S)-5,6-dimethyl-5-(trifluoromethyl)bicyclo[2.1.1]hexane;methane;1,1,2,2,3,4,4,5,5-nonafluoro-3,6-dimethylcyclohexane;1,2,4,5-tetrafluoro-3,6-dimethylcyclohexane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane
PubChem CID159423724
Molecular FormulaC38H51F25
Molecular Weight982.78 g/mol
Exact Mass982.36
IUPAC Name(1R,4S)-5,6-dimethyl-5-(trifluoromethyl)bicyclo[2.1.1]hexane;methane;1,1,2,2,3,4,4,5,5-nonafluoro-3,6-dimethylcyclohexane;1,2,4,5-tetrafluoro-3,6-dimethylcyclohexane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane
SMILESC.CC1C(C(F)(F)F)C(C(F)(F)F)C(C)[C@@H](C)C1C(F)(F)F.CC1C(F)(F)C(F)(F)C(C)(F)C(F)(F)C1(F)F.CC1C(F)C(F)C(C)C(F)C1F.CC1[C@H]2CC[C@@H]1C2(C)C(F)(F)F
InChIInChI=1S/C12H15F9.C9H13F3.C8H7F9.C8H12F4.CH4/c1-4-5(2)8(11(16,17)18)9(12(19,20)21)6(3)7(4)10(13,14)15;1-5-6-3-4-7(5)8(6,2)9(10,11)12;1-3-5(10,11)7(14,15)4(2,9)8(16,17)6(3,12)13;1-3-5(9)7(11)4(2)8(12)6(3)10;/h4-9H,1-3H3;5-7H,3-4H2,1-2H3;3H,1-2H3;3-8H,1-2H3;1H4/t4-,5?,6?,7?,8?,9?;5?,6-,7+,8?;;;/m1..../s1
InChIKeyLQBRERAUHAHIFR-IFVPMRICSA-N
XLogP15.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.78
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1R,4S)-5,6-dimethyl-5-(trifluoromethyl)bicyclo[2.1.1]hexane;methane;1,1,2,2,3,4,4,5,5-nonafluoro-3,6-dimethylcyclohexane;1,2,4,5-tetrafluoro-3,6-dimethylcyclohexane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-5,6-dimethyl-5-(trifluoromethyl)bicyclo[2.1.1]hexane;methane;1,1,2,2,3,4,4,5,5-nonafluoro-3,6-dimethylcyclohexane;1,2,4,5-tetrafluoro-3,6-dimethylcyclohexane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane?
The IUPAC name of (1R,4S)-5,6-dimethyl-5-(trifluoromethyl)bicyclo[2.1.1]hexane;methane;1,1,2,2,3,4,4,5,5-nonafluoro-3,6-dimethylcyclohexane;1,2,4,5-tetrafluoro-3,6-dimethylcyclohexane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane (CID 159423724) is (1R,4S)-5,6-dimethyl-5-(trifluoromethyl)bicyclo[2.1.1]hexane;methane;1,1,2,2,3,4,4,5,5-nonafluoro-3,6-dimethylcyclohexane;1,2,4,5-tetrafluoro-3,6-dimethylcyclohexane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane.
What is the SMILES notation for (1R,4S)-5,6-dimethyl-5-(trifluoromethyl)bicyclo[2.1.1]hexane;methane;1,1,2,2,3,4,4,5,5-nonafluoro-3,6-dimethylcyclohexane;1,2,4,5-tetrafluoro-3,6-dimethylcyclohexane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane?
The canonical SMILES for (1R,4S)-5,6-dimethyl-5-(trifluoromethyl)bicyclo[2.1.1]hexane;methane;1,1,2,2,3,4,4,5,5-nonafluoro-3,6-dimethylcyclohexane;1,2,4,5-tetrafluoro-3,6-dimethylcyclohexane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane is C.CC1C(C(F)(F)F)C(C(F)(F)F)C(C)[C@@H](C)C1C(F)(F)F.CC1C(F)(F)C(F)(F)C(C)(F)C(F)(F)C1(F)F.CC1C(F)C(F)C(C)C(F)C1F.CC1[C@H]2CC[C@@H]1C2(C)C(F)(F)F.
What is the InChIKey of (1R,4S)-5,6-dimethyl-5-(trifluoromethyl)bicyclo[2.1.1]hexane;methane;1,1,2,2,3,4,4,5,5-nonafluoro-3,6-dimethylcyclohexane;1,2,4,5-tetrafluoro-3,6-dimethylcyclohexane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane?
The InChIKey is LQBRERAUHAHIFR-IFVPMRICSA-N. The full InChI is InChI=1S/C12H15F9.C9H13F3.C8H7F9.C8H12F4.CH4/c1-4-5(2)8(11(16,17)18)9(12(19,20)21)6(3)7(4)10(13,14)15;1-5-6-3-4-7(5)8(6,2)9(10,11)12;1-3-5(10,11)7(14,15)4(2,9)8(16,17)6(3,12)13;1-3-5(9)7(11)4(2)8(12)6(3)10;/h4-9H,1-3H3;5-7H,3-4H2,1-2H3;3H,1-2H3;3-8H,1-2H3;1H4/t4-,5?,6?,7?,8?,9?;5?,6-,7+,8?;;;/m1..../s1.
What are the key properties of (1R,4S)-5,6-dimethyl-5-(trifluoromethyl)bicyclo[2.1.1]hexane;methane;1,1,2,2,3,4,4,5,5-nonafluoro-3,6-dimethylcyclohexane;1,2,4,5-tetrafluoro-3,6-dimethylcyclohexane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane?
(1R,4S)-5,6-dimethyl-5-(trifluoromethyl)bicyclo[2.1.1]hexane;methane;1,1,2,2,3,4,4,5,5-nonafluoro-3,6-dimethylcyclohexane;1,2,4,5-tetrafluoro-3,6-dimethylcyclohexane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane has a molecular weight of 982.78 g/mol, XLogP of 15.84, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-5,6-dimethyl-5-(trifluoromethyl)bicyclo[2.1.1]hexane;methane;1,1,2,2,3,4,4,5,5-nonafluoro-3,6-dimethylcyclohexane;1,2,4,5-tetrafluoro-3,6-dimethylcyclohexane;(2R)-1,2,4-trimethyl-3,5,6-tris(trifluoromethyl)cyclohexane is sourced from PubChem (CID 159423724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).