1-bromo-2-fluoro-3-methoxycyclohexa-1,3-diene

C7H8BrFO — CID 173201679

IUPAC1-bromo-2-fluoro-3-methoxycyclohexa-1,3-diene
SMILESCOC1=CCCC(Br)=C1F
InChIInChI=1S/C7H8BrFO/c1-10-6-4-2-3-5(8)7(6)9/h4H,2-3H2,1H3
InChIKeySGCJVXVPDQMWKF-UHFFFAOYSA-N
MW207.04 g/mol
LogP2.89
Rot. Bonds1

About 1-bromo-2-fluoro-3-methoxycyclohexa-1,3-diene

1-bromo-2-fluoro-3-methoxycyclohexa-1,3-diene (PubChem CID 173201679) has the molecular formula C7H8BrFO and a molecular weight of 207.04 g/mol. Its IUPAC name is 1-bromo-2-fluoro-3-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1-bromo-2-fluoro-3-methoxycyclohexa-1,3-diene
PubChem CID173201679
Molecular FormulaC7H8BrFO
Molecular Weight207.04 g/mol
Exact Mass205.97
IUPAC Name1-bromo-2-fluoro-3-methoxycyclohexa-1,3-diene
SMILESCOC1=CCCC(Br)=C1F
InChIInChI=1S/C7H8BrFO/c1-10-6-4-2-3-5(8)7(6)9/h4H,2-3H2,1H3
InChIKeySGCJVXVPDQMWKF-UHFFFAOYSA-N
XLogP2.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.04
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-3-methoxycyclohexa-1,3-diene?
The IUPAC name of 1-bromo-2-fluoro-3-methoxycyclohexa-1,3-diene (CID 173201679) is 1-bromo-2-fluoro-3-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 1-bromo-2-fluoro-3-methoxycyclohexa-1,3-diene?
The canonical SMILES for 1-bromo-2-fluoro-3-methoxycyclohexa-1,3-diene is COC1=CCCC(Br)=C1F.
What is the InChIKey of 1-bromo-2-fluoro-3-methoxycyclohexa-1,3-diene?
The InChIKey is SGCJVXVPDQMWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrFO/c1-10-6-4-2-3-5(8)7(6)9/h4H,2-3H2,1H3.
What are the key properties of 1-bromo-2-fluoro-3-methoxycyclohexa-1,3-diene?
1-bromo-2-fluoro-3-methoxycyclohexa-1,3-diene has a molecular weight of 207.04 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoro-3-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 173201679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).