1,1,1-trifluorohexane

C6H11F3 — CID 14111647

IUPAC1,1,1-trifluorohexane
SMILESCCCCCC(F)(F)F
InChIInChI=1S/C6H11F3/c1-2-3-4-5-6(7,8)9/h2-5H2,1H3
InChIKeyXRKOOHTZZDPJNE-UHFFFAOYSA-N
MW140.15 g/mol
LogP3.13
Rot. Bonds3

About 1,1,1-trifluorohexane

1,1,1-trifluorohexane (PubChem CID 14111647) has the molecular formula C6H11F3 and a molecular weight of 140.15 g/mol. Its IUPAC name is 1,1,1-trifluorohexane.

Molecular Properties

Compound Name1,1,1-trifluorohexane
PubChem CID14111647
Molecular FormulaC6H11F3
Molecular Weight140.15 g/mol
Exact Mass140.08
IUPAC Name1,1,1-trifluorohexane
SMILESCCCCCC(F)(F)F
InChIInChI=1S/C6H11F3/c1-2-3-4-5-6(7,8)9/h2-5H2,1H3
InChIKeyXRKOOHTZZDPJNE-UHFFFAOYSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.15
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,1,1-trifluorohexane?
The IUPAC name of 1,1,1-trifluorohexane (CID 14111647) is 1,1,1-trifluorohexane.
What is the SMILES notation for 1,1,1-trifluorohexane?
The canonical SMILES for 1,1,1-trifluorohexane is CCCCCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluorohexane?
The InChIKey is XRKOOHTZZDPJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3/c1-2-3-4-5-6(7,8)9/h2-5H2,1H3.
What are the key properties of 1,1,1-trifluorohexane?
1,1,1-trifluorohexane has a molecular weight of 140.15 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorohexane is sourced from PubChem (CID 14111647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).