1-bromo-3-fluoro-5-(methoxymethyl)-6-propan-2-ylcyclohexa-1,3-diene

C11H16BrFO — CID 175814164

IUPAC1-bromo-3-fluoro-5-(methoxymethyl)-6-propan-2-ylcyclohexa-1,3-diene
SMILESCOCC1C=C(F)C=C(Br)C1C(C)C
InChIInChI=1S/C11H16BrFO/c1-7(2)11-8(6-14-3)4-9(13)5-10(11)12/h4-5,7-8,11H,6H2,1-3H3
InChIKeyDPGBQFAZNDEANV-UHFFFAOYSA-N
MW263.15 g/mol
LogP3.67
Rot. Bonds3

About 1-bromo-3-fluoro-5-(methoxymethyl)-6-propan-2-ylcyclohexa-1,3-diene

1-bromo-3-fluoro-5-(methoxymethyl)-6-propan-2-ylcyclohexa-1,3-diene (PubChem CID 175814164) has the molecular formula C11H16BrFO and a molecular weight of 263.15 g/mol. Its IUPAC name is 1-bromo-3-fluoro-5-(methoxymethyl)-6-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-bromo-3-fluoro-5-(methoxymethyl)-6-propan-2-ylcyclohexa-1,3-diene
PubChem CID175814164
Molecular FormulaC11H16BrFO
Molecular Weight263.15 g/mol
Exact Mass262.04
IUPAC Name1-bromo-3-fluoro-5-(methoxymethyl)-6-propan-2-ylcyclohexa-1,3-diene
SMILESCOCC1C=C(F)C=C(Br)C1C(C)C
InChIInChI=1S/C11H16BrFO/c1-7(2)11-8(6-14-3)4-9(13)5-10(11)12/h4-5,7-8,11H,6H2,1-3H3
InChIKeyDPGBQFAZNDEANV-UHFFFAOYSA-N
XLogP3.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.15
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluoro-5-(methoxymethyl)-6-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 1-bromo-3-fluoro-5-(methoxymethyl)-6-propan-2-ylcyclohexa-1,3-diene (CID 175814164) is 1-bromo-3-fluoro-5-(methoxymethyl)-6-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 1-bromo-3-fluoro-5-(methoxymethyl)-6-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 1-bromo-3-fluoro-5-(methoxymethyl)-6-propan-2-ylcyclohexa-1,3-diene is COCC1C=C(F)C=C(Br)C1C(C)C.
What is the InChIKey of 1-bromo-3-fluoro-5-(methoxymethyl)-6-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is DPGBQFAZNDEANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrFO/c1-7(2)11-8(6-14-3)4-9(13)5-10(11)12/h4-5,7-8,11H,6H2,1-3H3.
What are the key properties of 1-bromo-3-fluoro-5-(methoxymethyl)-6-propan-2-ylcyclohexa-1,3-diene?
1-bromo-3-fluoro-5-(methoxymethyl)-6-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 263.15 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluoro-5-(methoxymethyl)-6-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 175814164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).