5-tert-butyl-2-fluoro-3-methoxycycloheptan-1-one

C12H21FO2 — CID 12549332

IUPAC5-tert-butyl-2-fluoro-3-methoxycycloheptan-1-one
SMILESCOC1CC(C(C)(C)C)CCC(=O)C1F
InChIInChI=1S/C12H21FO2/c1-12(2,3)8-5-6-9(14)11(13)10(7-8)15-4/h8,10-11H,5-7H2,1-4H3
InChIKeyDQZXPPBEPVXDOX-UHFFFAOYSA-N
MW216.30 g/mol
LogP2.75
Rot. Bonds1

About 5-tert-butyl-2-fluoro-3-methoxycycloheptan-1-one

5-tert-butyl-2-fluoro-3-methoxycycloheptan-1-one (PubChem CID 12549332) has the molecular formula C12H21FO2 and a molecular weight of 216.30 g/mol. Its IUPAC name is 5-tert-butyl-2-fluoro-3-methoxycycloheptan-1-one.

Molecular Properties

Compound Name5-tert-butyl-2-fluoro-3-methoxycycloheptan-1-one
PubChem CID12549332
Molecular FormulaC12H21FO2
Molecular Weight216.30 g/mol
Exact Mass216.15
IUPAC Name5-tert-butyl-2-fluoro-3-methoxycycloheptan-1-one
SMILESCOC1CC(C(C)(C)C)CCC(=O)C1F
InChIInChI=1S/C12H21FO2/c1-12(2,3)8-5-6-9(14)11(13)10(7-8)15-4/h8,10-11H,5-7H2,1-4H3
InChIKeyDQZXPPBEPVXDOX-UHFFFAOYSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-fluoro-3-methoxycycloheptan-1-one?
The IUPAC name of 5-tert-butyl-2-fluoro-3-methoxycycloheptan-1-one (CID 12549332) is 5-tert-butyl-2-fluoro-3-methoxycycloheptan-1-one.
What is the SMILES notation for 5-tert-butyl-2-fluoro-3-methoxycycloheptan-1-one?
The canonical SMILES for 5-tert-butyl-2-fluoro-3-methoxycycloheptan-1-one is COC1CC(C(C)(C)C)CCC(=O)C1F.
What is the InChIKey of 5-tert-butyl-2-fluoro-3-methoxycycloheptan-1-one?
The InChIKey is DQZXPPBEPVXDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FO2/c1-12(2,3)8-5-6-9(14)11(13)10(7-8)15-4/h8,10-11H,5-7H2,1-4H3.
What are the key properties of 5-tert-butyl-2-fluoro-3-methoxycycloheptan-1-one?
5-tert-butyl-2-fluoro-3-methoxycycloheptan-1-one has a molecular weight of 216.30 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-fluoro-3-methoxycycloheptan-1-one is sourced from PubChem (CID 12549332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).