1,1,1-trifluoro-2-(trifluoromethyl)hex-5-yn-3-ol

C7H6F6O — CID 103312677

IUPAC1,1,1-trifluoro-2-(trifluoromethyl)hex-5-yn-3-ol
SMILESC#CCC(O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H6F6O/c1-2-3-4(14)5(6(8,9)10)7(11,12)13/h1,4-5,14H,3H2
InChIKeyRGVPAQOPGRYHCU-UHFFFAOYSA-N
MW220.11 g/mol
LogP2.11
Rot. Bonds2

About 1,1,1-trifluoro-2-(trifluoromethyl)hex-5-yn-3-ol

1,1,1-trifluoro-2-(trifluoromethyl)hex-5-yn-3-ol (PubChem CID 103312677) has the molecular formula C7H6F6O and a molecular weight of 220.11 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(trifluoromethyl)hex-5-yn-3-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(trifluoromethyl)hex-5-yn-3-ol
PubChem CID103312677
Molecular FormulaC7H6F6O
Molecular Weight220.11 g/mol
Exact Mass220.03
IUPAC Name1,1,1-trifluoro-2-(trifluoromethyl)hex-5-yn-3-ol
SMILESC#CCC(O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H6F6O/c1-2-3-4(14)5(6(8,9)10)7(11,12)13/h1,4-5,14H,3H2
InChIKeyRGVPAQOPGRYHCU-UHFFFAOYSA-N
XLogP2.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.11
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(trifluoromethyl)hex-5-yn-3-ol?
The IUPAC name of 1,1,1-trifluoro-2-(trifluoromethyl)hex-5-yn-3-ol (CID 103312677) is 1,1,1-trifluoro-2-(trifluoromethyl)hex-5-yn-3-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(trifluoromethyl)hex-5-yn-3-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(trifluoromethyl)hex-5-yn-3-ol is C#CCC(O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(trifluoromethyl)hex-5-yn-3-ol?
The InChIKey is RGVPAQOPGRYHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F6O/c1-2-3-4(14)5(6(8,9)10)7(11,12)13/h1,4-5,14H,3H2.
What are the key properties of 1,1,1-trifluoro-2-(trifluoromethyl)hex-5-yn-3-ol?
1,1,1-trifluoro-2-(trifluoromethyl)hex-5-yn-3-ol has a molecular weight of 220.11 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(trifluoromethyl)hex-5-yn-3-ol is sourced from PubChem (CID 103312677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).