1,1,1-trifluoroheptane

C7H13F3 — CID 11829656

IUPAC1,1,1-trifluoroheptane
SMILESCCCCCCC(F)(F)F
InChIInChI=1S/C7H13F3/c1-2-3-4-5-6-7(8,9)10/h2-6H2,1H3
InChIKeyJWNUWKGVARYVKY-UHFFFAOYSA-N
MW154.18 g/mol
LogP3.52
Rot. Bonds4

About 1,1,1-trifluoroheptane

1,1,1-trifluoroheptane (PubChem CID 11829656) has the molecular formula C7H13F3 and a molecular weight of 154.18 g/mol. Its IUPAC name is 1,1,1-trifluoroheptane.

Molecular Properties

Compound Name1,1,1-trifluoroheptane
PubChem CID11829656
Molecular FormulaC7H13F3
Molecular Weight154.18 g/mol
Exact Mass154.10
IUPAC Name1,1,1-trifluoroheptane
SMILESCCCCCCC(F)(F)F
InChIInChI=1S/C7H13F3/c1-2-3-4-5-6-7(8,9)10/h2-6H2,1H3
InChIKeyJWNUWKGVARYVKY-UHFFFAOYSA-N
XLogP3.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.18
LogP ≤ 53.52
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-trifluoroheptane?
The IUPAC name of 1,1,1-trifluoroheptane (CID 11829656) is 1,1,1-trifluoroheptane.
What is the SMILES notation for 1,1,1-trifluoroheptane?
The canonical SMILES for 1,1,1-trifluoroheptane is CCCCCCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoroheptane?
The InChIKey is JWNUWKGVARYVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3/c1-2-3-4-5-6-7(8,9)10/h2-6H2,1H3.
What are the key properties of 1,1,1-trifluoroheptane?
1,1,1-trifluoroheptane has a molecular weight of 154.18 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoroheptane is sourced from PubChem (CID 11829656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).