(7S)-5-ethoxy-1-fluoro-3,7-dimethylcyclohepta-1,3,5-triene

C11H15FO — CID 130224323

IUPAC(7S)-5-ethoxy-1-fluoro-3,7-dimethylcyclohepta-1,3,5-triene
SMILESCCOC1=C[C@H](C)C(F)=CC(C)=C1
InChIInChI=1S/C11H15FO/c1-4-13-10-5-8(2)6-11(12)9(3)7-10/h5-7,9H,4H2,1-3H3/t9-/m0/s1
InChIKeyRPLCSEUBHZYVBF-VIFPVBQESA-N
MW182.24 g/mol
LogP3.36
Rot. Bonds2

About (7S)-5-ethoxy-1-fluoro-3,7-dimethylcyclohepta-1,3,5-triene

(7S)-5-ethoxy-1-fluoro-3,7-dimethylcyclohepta-1,3,5-triene (PubChem CID 130224323) has the molecular formula C11H15FO and a molecular weight of 182.24 g/mol. Its IUPAC name is (7S)-5-ethoxy-1-fluoro-3,7-dimethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name(7S)-5-ethoxy-1-fluoro-3,7-dimethylcyclohepta-1,3,5-triene
PubChem CID130224323
Molecular FormulaC11H15FO
Molecular Weight182.24 g/mol
Exact Mass182.11
IUPAC Name(7S)-5-ethoxy-1-fluoro-3,7-dimethylcyclohepta-1,3,5-triene
SMILESCCOC1=C[C@H](C)C(F)=CC(C)=C1
InChIInChI=1S/C11H15FO/c1-4-13-10-5-8(2)6-11(12)9(3)7-10/h5-7,9H,4H2,1-3H3/t9-/m0/s1
InChIKeyRPLCSEUBHZYVBF-VIFPVBQESA-N
XLogP3.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (7S)-5-ethoxy-1-fluoro-3,7-dimethylcyclohepta-1,3,5-triene?
The IUPAC name of (7S)-5-ethoxy-1-fluoro-3,7-dimethylcyclohepta-1,3,5-triene (CID 130224323) is (7S)-5-ethoxy-1-fluoro-3,7-dimethylcyclohepta-1,3,5-triene.
What is the SMILES notation for (7S)-5-ethoxy-1-fluoro-3,7-dimethylcyclohepta-1,3,5-triene?
The canonical SMILES for (7S)-5-ethoxy-1-fluoro-3,7-dimethylcyclohepta-1,3,5-triene is CCOC1=C[C@H](C)C(F)=CC(C)=C1.
What is the InChIKey of (7S)-5-ethoxy-1-fluoro-3,7-dimethylcyclohepta-1,3,5-triene?
The InChIKey is RPLCSEUBHZYVBF-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15FO/c1-4-13-10-5-8(2)6-11(12)9(3)7-10/h5-7,9H,4H2,1-3H3/t9-/m0/s1.
What are the key properties of (7S)-5-ethoxy-1-fluoro-3,7-dimethylcyclohepta-1,3,5-triene?
(7S)-5-ethoxy-1-fluoro-3,7-dimethylcyclohepta-1,3,5-triene has a molecular weight of 182.24 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-ethoxy-1-fluoro-3,7-dimethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 130224323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).