2-fluoro-5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]cyclohexa-1,3-diene

C13H21FO — CID 173039917

IUPAC2-fluoro-5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]cyclohexa-1,3-diene
SMILESCC1(CCOC(C)(C)C)C=CC(F)=CC1
InChIInChI=1S/C13H21FO/c1-12(2,3)15-10-9-13(4)7-5-11(14)6-8-13/h5-7H,8-10H2,1-4H3
InChIKeyAPSSQELHYUTVSD-UHFFFAOYSA-N
MW212.31 g/mol
LogP4.01
Rot. Bonds3

About 2-fluoro-5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]cyclohexa-1,3-diene

2-fluoro-5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]cyclohexa-1,3-diene (PubChem CID 173039917) has the molecular formula C13H21FO and a molecular weight of 212.31 g/mol. Its IUPAC name is 2-fluoro-5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-fluoro-5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]cyclohexa-1,3-diene
PubChem CID173039917
Molecular FormulaC13H21FO
Molecular Weight212.31 g/mol
Exact Mass212.16
IUPAC Name2-fluoro-5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]cyclohexa-1,3-diene
SMILESCC1(CCOC(C)(C)C)C=CC(F)=CC1
InChIInChI=1S/C13H21FO/c1-12(2,3)15-10-9-13(4)7-5-11(14)6-8-13/h5-7H,8-10H2,1-4H3
InChIKeyAPSSQELHYUTVSD-UHFFFAOYSA-N
XLogP4.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]cyclohexa-1,3-diene?
The IUPAC name of 2-fluoro-5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]cyclohexa-1,3-diene (CID 173039917) is 2-fluoro-5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]cyclohexa-1,3-diene.
What is the SMILES notation for 2-fluoro-5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]cyclohexa-1,3-diene?
The canonical SMILES for 2-fluoro-5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]cyclohexa-1,3-diene is CC1(CCOC(C)(C)C)C=CC(F)=CC1.
What is the InChIKey of 2-fluoro-5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]cyclohexa-1,3-diene?
The InChIKey is APSSQELHYUTVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO/c1-12(2,3)15-10-9-13(4)7-5-11(14)6-8-13/h5-7H,8-10H2,1-4H3.
What are the key properties of 2-fluoro-5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]cyclohexa-1,3-diene?
2-fluoro-5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]cyclohexa-1,3-diene has a molecular weight of 212.31 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]cyclohexa-1,3-diene is sourced from PubChem (CID 173039917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).