(5R)-5-ethyl-2-fluoro-3-methoxycyclohexa-1,3-diene

C9H13FO — CID 70218112

IUPAC(5R)-5-ethyl-2-fluoro-3-methoxycyclohexa-1,3-diene
SMILESCC[C@H]1C=C(OC)C(F)=CC1
InChIInChI=1S/C9H13FO/c1-3-7-4-5-8(10)9(6-7)11-2/h5-7H,3-4H2,1-2H3/t7-/m1/s1
InChIKeyMMBQTBDGZRNJHC-SSDOTTSWSA-N
MW156.20 g/mol
LogP2.80
Rot. Bonds2

About (5R)-5-ethyl-2-fluoro-3-methoxycyclohexa-1,3-diene

(5R)-5-ethyl-2-fluoro-3-methoxycyclohexa-1,3-diene (PubChem CID 70218112) has the molecular formula C9H13FO and a molecular weight of 156.20 g/mol. Its IUPAC name is (5R)-5-ethyl-2-fluoro-3-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name(5R)-5-ethyl-2-fluoro-3-methoxycyclohexa-1,3-diene
PubChem CID70218112
Molecular FormulaC9H13FO
Molecular Weight156.20 g/mol
Exact Mass156.10
IUPAC Name(5R)-5-ethyl-2-fluoro-3-methoxycyclohexa-1,3-diene
SMILESCC[C@H]1C=C(OC)C(F)=CC1
InChIInChI=1S/C9H13FO/c1-3-7-4-5-8(10)9(6-7)11-2/h5-7H,3-4H2,1-2H3/t7-/m1/s1
InChIKeyMMBQTBDGZRNJHC-SSDOTTSWSA-N
XLogP2.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-ethyl-2-fluoro-3-methoxycyclohexa-1,3-diene?
The IUPAC name of (5R)-5-ethyl-2-fluoro-3-methoxycyclohexa-1,3-diene (CID 70218112) is (5R)-5-ethyl-2-fluoro-3-methoxycyclohexa-1,3-diene.
What is the SMILES notation for (5R)-5-ethyl-2-fluoro-3-methoxycyclohexa-1,3-diene?
The canonical SMILES for (5R)-5-ethyl-2-fluoro-3-methoxycyclohexa-1,3-diene is CC[C@H]1C=C(OC)C(F)=CC1.
What is the InChIKey of (5R)-5-ethyl-2-fluoro-3-methoxycyclohexa-1,3-diene?
The InChIKey is MMBQTBDGZRNJHC-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H13FO/c1-3-7-4-5-8(10)9(6-7)11-2/h5-7H,3-4H2,1-2H3/t7-/m1/s1.
What are the key properties of (5R)-5-ethyl-2-fluoro-3-methoxycyclohexa-1,3-diene?
(5R)-5-ethyl-2-fluoro-3-methoxycyclohexa-1,3-diene has a molecular weight of 156.20 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-ethyl-2-fluoro-3-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 70218112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).