(3S)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hexane

C10F22 — CID 162345326

IUPAC(3S)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hexane
SMILESFC(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)C(F)(F)F)[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10F22/c11-2(7(21,22)23,5(16,17)10(30,31)32)1(6(18,19)20,3(12,13)8(24,25)26)4(14,15)9(27,28)29/t2-/m0/s1
InChIKeyMORRHGXSKNTVCN-REOHCLBHSA-N
MW538.07 g/mol
LogP7.40
Rot. Bonds4

About (3S)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hexane

(3S)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hexane (PubChem CID 162345326) has the molecular formula C10F22 and a molecular weight of 538.07 g/mol. Its IUPAC name is (3S)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hexane.

Molecular Properties

Compound Name(3S)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hexane
PubChem CID162345326
Molecular FormulaC10F22
Molecular Weight538.07 g/mol
Exact Mass537.96
IUPAC Name(3S)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hexane
SMILESFC(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)C(F)(F)F)[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10F22/c11-2(7(21,22)23,5(16,17)10(30,31)32)1(6(18,19)20,3(12,13)8(24,25)26)4(14,15)9(27,28)29/t2-/m0/s1
InChIKeyMORRHGXSKNTVCN-REOHCLBHSA-N
XLogP7.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.07
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hexane?
The IUPAC name of (3S)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hexane (CID 162345326) is (3S)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hexane.
What is the SMILES notation for (3S)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hexane?
The canonical SMILES for (3S)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hexane is FC(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)C(F)(F)F)[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of (3S)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hexane?
The InChIKey is MORRHGXSKNTVCN-REOHCLBHSA-N. The full InChI is InChI=1S/C10F22/c11-2(7(21,22)23,5(16,17)10(30,31)32)1(6(18,19)20,3(12,13)8(24,25)26)4(14,15)9(27,28)29/t2-/m0/s1.
What are the key properties of (3S)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hexane?
(3S)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hexane has a molecular weight of 538.07 g/mol, XLogP of 7.40, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1,1,2,2,3,5,5,6,6,6-undecafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hexane is sourced from PubChem (CID 162345326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).