(7S)-7-ethyl-4-fluoro-6-methoxy-1,2-dimethylcyclohepta-1,3,5-triene

C12H17FO — CID 130223978

IUPAC(7S)-7-ethyl-4-fluoro-6-methoxy-1,2-dimethylcyclohepta-1,3,5-triene
SMILESCC[C@@H]1C(OC)=CC(F)=CC(C)=C1C
InChIInChI=1S/C12H17FO/c1-5-11-9(3)8(2)6-10(13)7-12(11)14-4/h6-7,11H,5H2,1-4H3/t11-/m0/s1
InChIKeyMIPDOHXNRNTRIO-NSHDSACASA-N
MW196.26 g/mol
LogP3.75
Rot. Bonds2

About (7S)-7-ethyl-4-fluoro-6-methoxy-1,2-dimethylcyclohepta-1,3,5-triene

(7S)-7-ethyl-4-fluoro-6-methoxy-1,2-dimethylcyclohepta-1,3,5-triene (PubChem CID 130223978) has the molecular formula C12H17FO and a molecular weight of 196.26 g/mol. Its IUPAC name is (7S)-7-ethyl-4-fluoro-6-methoxy-1,2-dimethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name(7S)-7-ethyl-4-fluoro-6-methoxy-1,2-dimethylcyclohepta-1,3,5-triene
PubChem CID130223978
Molecular FormulaC12H17FO
Molecular Weight196.26 g/mol
Exact Mass196.13
IUPAC Name(7S)-7-ethyl-4-fluoro-6-methoxy-1,2-dimethylcyclohepta-1,3,5-triene
SMILESCC[C@@H]1C(OC)=CC(F)=CC(C)=C1C
InChIInChI=1S/C12H17FO/c1-5-11-9(3)8(2)6-10(13)7-12(11)14-4/h6-7,11H,5H2,1-4H3/t11-/m0/s1
InChIKeyMIPDOHXNRNTRIO-NSHDSACASA-N
XLogP3.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.26
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-ethyl-4-fluoro-6-methoxy-1,2-dimethylcyclohepta-1,3,5-triene?
The IUPAC name of (7S)-7-ethyl-4-fluoro-6-methoxy-1,2-dimethylcyclohepta-1,3,5-triene (CID 130223978) is (7S)-7-ethyl-4-fluoro-6-methoxy-1,2-dimethylcyclohepta-1,3,5-triene.
What is the SMILES notation for (7S)-7-ethyl-4-fluoro-6-methoxy-1,2-dimethylcyclohepta-1,3,5-triene?
The canonical SMILES for (7S)-7-ethyl-4-fluoro-6-methoxy-1,2-dimethylcyclohepta-1,3,5-triene is CC[C@@H]1C(OC)=CC(F)=CC(C)=C1C.
What is the InChIKey of (7S)-7-ethyl-4-fluoro-6-methoxy-1,2-dimethylcyclohepta-1,3,5-triene?
The InChIKey is MIPDOHXNRNTRIO-NSHDSACASA-N. The full InChI is InChI=1S/C12H17FO/c1-5-11-9(3)8(2)6-10(13)7-12(11)14-4/h6-7,11H,5H2,1-4H3/t11-/m0/s1.
What are the key properties of (7S)-7-ethyl-4-fluoro-6-methoxy-1,2-dimethylcyclohepta-1,3,5-triene?
(7S)-7-ethyl-4-fluoro-6-methoxy-1,2-dimethylcyclohepta-1,3,5-triene has a molecular weight of 196.26 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-ethyl-4-fluoro-6-methoxy-1,2-dimethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 130223978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).