(13R)-7,7,10,10-tetrafluoro-13-methyl-oxacyclotetradecan-2-one

C28H44F8O4 — CID 139192331

IUPAC(13R)-7,7,10,10-tetrafluoro-13-methyl-oxacyclotetradecan-2-one
SMILESC[C@@H]1CCC(F)(F)CCC(F)(F)CCCCC(=O)OC1.C[C@@H]1CCC(F)(F)CCC(F)(F)CCCCC(=O)OC1
InChIInChI=1S/2C14H22F4O2/c2*1-11-5-7-14(17,18)9-8-13(15,16)6-3-2-4-12(19)20-10-11/h2*11H,2-10H2,1H3/t2*11-/m11/s1
InChIKeyKLWYFHLIHNCJKL-BSGLVDAKSA-N
MW596.64 g/mol
LogP9.14
Rot. Bonds

About (13R)-7,7,10,10-tetrafluoro-13-methyl-oxacyclotetradecan-2-one

(13R)-7,7,10,10-tetrafluoro-13-methyl-oxacyclotetradecan-2-one (PubChem CID 139192331) has the molecular formula C28H44F8O4 and a molecular weight of 596.64 g/mol. Its IUPAC name is (13R)-7,7,10,10-tetrafluoro-13-methyl-oxacyclotetradecan-2-one.

Molecular Properties

Compound Name(13R)-7,7,10,10-tetrafluoro-13-methyl-oxacyclotetradecan-2-one
PubChem CID139192331
Molecular FormulaC28H44F8O4
Molecular Weight596.64 g/mol
Exact Mass596.31
IUPAC Name(13R)-7,7,10,10-tetrafluoro-13-methyl-oxacyclotetradecan-2-one
SMILESC[C@@H]1CCC(F)(F)CCC(F)(F)CCCCC(=O)OC1.C[C@@H]1CCC(F)(F)CCC(F)(F)CCCCC(=O)OC1
InChIInChI=1S/2C14H22F4O2/c2*1-11-5-7-14(17,18)9-8-13(15,16)6-3-2-4-12(19)20-10-11/h2*11H,2-10H2,1H3/t2*11-/m11/s1
InChIKeyKLWYFHLIHNCJKL-BSGLVDAKSA-N
XLogP9.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (13R)-7,7,10,10-tetrafluoro-13-methyl-oxacyclotetradecan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (13R)-7,7,10,10-tetrafluoro-13-methyl-oxacyclotetradecan-2-one?
The IUPAC name of (13R)-7,7,10,10-tetrafluoro-13-methyl-oxacyclotetradecan-2-one (CID 139192331) is (13R)-7,7,10,10-tetrafluoro-13-methyl-oxacyclotetradecan-2-one.
What is the SMILES notation for (13R)-7,7,10,10-tetrafluoro-13-methyl-oxacyclotetradecan-2-one?
The canonical SMILES for (13R)-7,7,10,10-tetrafluoro-13-methyl-oxacyclotetradecan-2-one is C[C@@H]1CCC(F)(F)CCC(F)(F)CCCCC(=O)OC1.C[C@@H]1CCC(F)(F)CCC(F)(F)CCCCC(=O)OC1.
What is the InChIKey of (13R)-7,7,10,10-tetrafluoro-13-methyl-oxacyclotetradecan-2-one?
The InChIKey is KLWYFHLIHNCJKL-BSGLVDAKSA-N. The full InChI is InChI=1S/2C14H22F4O2/c2*1-11-5-7-14(17,18)9-8-13(15,16)6-3-2-4-12(19)20-10-11/h2*11H,2-10H2,1H3/t2*11-/m11/s1.
What are the key properties of (13R)-7,7,10,10-tetrafluoro-13-methyl-oxacyclotetradecan-2-one?
(13R)-7,7,10,10-tetrafluoro-13-methyl-oxacyclotetradecan-2-one has a molecular weight of 596.64 g/mol, XLogP of 9.14, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-7,7,10,10-tetrafluoro-13-methyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 139192331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).