2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane

C16H23FO — CID 134408167

IUPAC2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane
SMILESCCCC1CCCC(C2=CCC=C(C)C(F)=C2)O1
InChIInChI=1S/C16H23FO/c1-3-6-14-9-5-10-16(18-14)13-8-4-7-12(2)15(17)11-13/h7-8,11,14,16H,3-6,9-10H2,1-2H3
InChIKeyGRIHWDIBMTWRAJ-UHFFFAOYSA-N
MW250.36 g/mol
LogP4.85
Rot. Bonds3

About 2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane

2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane (PubChem CID 134408167) has the molecular formula C16H23FO and a molecular weight of 250.36 g/mol. Its IUPAC name is 2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane.

Molecular Properties

Compound Name2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane
PubChem CID134408167
Molecular FormulaC16H23FO
Molecular Weight250.36 g/mol
Exact Mass250.17
IUPAC Name2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane
SMILESCCCC1CCCC(C2=CCC=C(C)C(F)=C2)O1
InChIInChI=1S/C16H23FO/c1-3-6-14-9-5-10-16(18-14)13-8-4-7-12(2)15(17)11-13/h7-8,11,14,16H,3-6,9-10H2,1-2H3
InChIKeyGRIHWDIBMTWRAJ-UHFFFAOYSA-N
XLogP4.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane?
The IUPAC name of 2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane (CID 134408167) is 2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane.
What is the SMILES notation for 2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane?
The canonical SMILES for 2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane is CCCC1CCCC(C2=CCC=C(C)C(F)=C2)O1.
What is the InChIKey of 2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane?
The InChIKey is GRIHWDIBMTWRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO/c1-3-6-14-9-5-10-16(18-14)13-8-4-7-12(2)15(17)11-13/h7-8,11,14,16H,3-6,9-10H2,1-2H3.
What are the key properties of 2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane?
2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane has a molecular weight of 250.36 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane is sourced from PubChem (CID 134408167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).