6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexan-1-ol

C8H9F9O — CID 2769649

IUPAC6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexan-1-ol
SMILESOCCCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H9F9O/c9-6(10,11)5(7(12,13)14,8(15,16)17)3-1-2-4-18/h18H,1-4H2
InChIKeyPNDPCEQFBCCOPU-UHFFFAOYSA-N
MW292.14 g/mol
LogP3.82
Rot. Bonds4

About 6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexan-1-ol

6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexan-1-ol (PubChem CID 2769649) has the molecular formula C8H9F9O and a molecular weight of 292.14 g/mol. Its IUPAC name is 6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexan-1-ol.

Molecular Properties

Compound Name6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexan-1-ol
PubChem CID2769649
Molecular FormulaC8H9F9O
Molecular Weight292.14 g/mol
Exact Mass292.05
IUPAC Name6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexan-1-ol
SMILESOCCCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H9F9O/c9-6(10,11)5(7(12,13)14,8(15,16)17)3-1-2-4-18/h18H,1-4H2
InChIKeyPNDPCEQFBCCOPU-UHFFFAOYSA-N
XLogP3.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexan-1-ol?
The IUPAC name of 6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexan-1-ol (CID 2769649) is 6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexan-1-ol.
What is the SMILES notation for 6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexan-1-ol?
The canonical SMILES for 6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexan-1-ol is OCCCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexan-1-ol?
The InChIKey is PNDPCEQFBCCOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F9O/c9-6(10,11)5(7(12,13)14,8(15,16)17)3-1-2-4-18/h18H,1-4H2.
What are the key properties of 6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexan-1-ol?
6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexan-1-ol has a molecular weight of 292.14 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-5,5-bis(trifluoromethyl)hexan-1-ol is sourced from PubChem (CID 2769649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).