6-hexyl-2,2-dimethyl-4-(trifluoromethyl)pyran

C14H21F3O — CID 11196304

IUPAC6-hexyl-2,2-dimethyl-4-(trifluoromethyl)pyran
SMILESCCCCCCC1=CC(C(F)(F)F)=CC(C)(C)O1
InChIInChI=1S/C14H21F3O/c1-4-5-6-7-8-12-9-11(14(15,16)17)10-13(2,3)18-12/h9-10H,4-8H2,1-3H3
InChIKeyYKGFIPFXPVDUAI-UHFFFAOYSA-N
MW262.31 g/mol
LogP5.14
Rot. Bonds5

About 6-hexyl-2,2-dimethyl-4-(trifluoromethyl)pyran

6-hexyl-2,2-dimethyl-4-(trifluoromethyl)pyran (PubChem CID 11196304) has the molecular formula C14H21F3O and a molecular weight of 262.31 g/mol. Its IUPAC name is 6-hexyl-2,2-dimethyl-4-(trifluoromethyl)pyran.

Molecular Properties

Compound Name6-hexyl-2,2-dimethyl-4-(trifluoromethyl)pyran
PubChem CID11196304
Molecular FormulaC14H21F3O
Molecular Weight262.31 g/mol
Exact Mass262.15
IUPAC Name6-hexyl-2,2-dimethyl-4-(trifluoromethyl)pyran
SMILESCCCCCCC1=CC(C(F)(F)F)=CC(C)(C)O1
InChIInChI=1S/C14H21F3O/c1-4-5-6-7-8-12-9-11(14(15,16)17)10-13(2,3)18-12/h9-10H,4-8H2,1-3H3
InChIKeyYKGFIPFXPVDUAI-UHFFFAOYSA-N
XLogP5.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.31
LogP ≤ 55.14
H-Bond Donors ≤ 50
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-hexyl-2,2-dimethyl-4-(trifluoromethyl)pyran?
The IUPAC name of 6-hexyl-2,2-dimethyl-4-(trifluoromethyl)pyran (CID 11196304) is 6-hexyl-2,2-dimethyl-4-(trifluoromethyl)pyran.
What is the SMILES notation for 6-hexyl-2,2-dimethyl-4-(trifluoromethyl)pyran?
The canonical SMILES for 6-hexyl-2,2-dimethyl-4-(trifluoromethyl)pyran is CCCCCCC1=CC(C(F)(F)F)=CC(C)(C)O1.
What is the InChIKey of 6-hexyl-2,2-dimethyl-4-(trifluoromethyl)pyran?
The InChIKey is YKGFIPFXPVDUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O/c1-4-5-6-7-8-12-9-11(14(15,16)17)10-13(2,3)18-12/h9-10H,4-8H2,1-3H3.
What are the key properties of 6-hexyl-2,2-dimethyl-4-(trifluoromethyl)pyran?
6-hexyl-2,2-dimethyl-4-(trifluoromethyl)pyran has a molecular weight of 262.31 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-2,2-dimethyl-4-(trifluoromethyl)pyran is sourced from PubChem (CID 11196304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).