1,1,1-trifluoro-2,2,3-tris(trifluoromethyl)hexane

C9H8F12 — CID 54178514

IUPAC1,1,1-trifluoro-2,2,3-tris(trifluoromethyl)hexane
SMILESCCCC(C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H8F12/c1-2-3-4(6(10,11)12)5(7(13,14)15,8(16,17)18)9(19,20)21/h4H,2-3H2,1H3
InChIKeyPADLLUUIRLTBKB-UHFFFAOYSA-N
MW344.14 g/mol
LogP5.64
Rot. Bonds3

About 1,1,1-trifluoro-2,2,3-tris(trifluoromethyl)hexane

1,1,1-trifluoro-2,2,3-tris(trifluoromethyl)hexane (PubChem CID 54178514) has the molecular formula C9H8F12 and a molecular weight of 344.14 g/mol. Its IUPAC name is 1,1,1-trifluoro-2,2,3-tris(trifluoromethyl)hexane.

Molecular Properties

Compound Name1,1,1-trifluoro-2,2,3-tris(trifluoromethyl)hexane
PubChem CID54178514
Molecular FormulaC9H8F12
Molecular Weight344.14 g/mol
Exact Mass344.04
IUPAC Name1,1,1-trifluoro-2,2,3-tris(trifluoromethyl)hexane
SMILESCCCC(C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H8F12/c1-2-3-4(6(10,11)12)5(7(13,14)15,8(16,17)18)9(19,20)21/h4H,2-3H2,1H3
InChIKeyPADLLUUIRLTBKB-UHFFFAOYSA-N
XLogP5.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.14
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2,2,3-tris(trifluoromethyl)hexane?
The IUPAC name of 1,1,1-trifluoro-2,2,3-tris(trifluoromethyl)hexane (CID 54178514) is 1,1,1-trifluoro-2,2,3-tris(trifluoromethyl)hexane.
What is the SMILES notation for 1,1,1-trifluoro-2,2,3-tris(trifluoromethyl)hexane?
The canonical SMILES for 1,1,1-trifluoro-2,2,3-tris(trifluoromethyl)hexane is CCCC(C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2,2,3-tris(trifluoromethyl)hexane?
The InChIKey is PADLLUUIRLTBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F12/c1-2-3-4(6(10,11)12)5(7(13,14)15,8(16,17)18)9(19,20)21/h4H,2-3H2,1H3.
What are the key properties of 1,1,1-trifluoro-2,2,3-tris(trifluoromethyl)hexane?
1,1,1-trifluoro-2,2,3-tris(trifluoromethyl)hexane has a molecular weight of 344.14 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2,2,3-tris(trifluoromethyl)hexane is sourced from PubChem (CID 54178514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).