1-[(4-bromo-3-fluorophenyl)methyl]-3-methoxyazetidine

C11H13BrFNO — CID 126568455

IUPAC1-[(4-bromo-3-fluorophenyl)methyl]-3-methoxyazetidine
SMILESCOC1CN(Cc2ccc(Br)c(F)c2)C1
InChIInChI=1S/C11H13BrFNO/c1-15-9-6-14(7-9)5-8-2-3-10(12)11(13)4-8/h2-4,9H,5-7H2,1H3
InChIKeyBOMHBTYQZKFOKT-UHFFFAOYSA-N
MW274.13 g/mol
LogP2.42
Rot. Bonds3

About 1-[(4-bromo-3-fluorophenyl)methyl]-3-methoxyazetidine

1-[(4-bromo-3-fluorophenyl)methyl]-3-methoxyazetidine (PubChem CID 126568455) has the molecular formula C11H13BrFNO and a molecular weight of 274.13 g/mol. Its IUPAC name is 1-[(4-bromo-3-fluorophenyl)methyl]-3-methoxyazetidine.

Molecular Properties

Compound Name1-[(4-bromo-3-fluorophenyl)methyl]-3-methoxyazetidine
PubChem CID126568455
Molecular FormulaC11H13BrFNO
Molecular Weight274.13 g/mol
Exact Mass273.02
IUPAC Name1-[(4-bromo-3-fluorophenyl)methyl]-3-methoxyazetidine
SMILESCOC1CN(Cc2ccc(Br)c(F)c2)C1
InChIInChI=1S/C11H13BrFNO/c1-15-9-6-14(7-9)5-8-2-3-10(12)11(13)4-8/h2-4,9H,5-7H2,1H3
InChIKeyBOMHBTYQZKFOKT-UHFFFAOYSA-N
XLogP2.42
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-fluorophenyl)methyl]-3-methoxyazetidine?
The IUPAC name of 1-[(4-bromo-3-fluorophenyl)methyl]-3-methoxyazetidine (CID 126568455) is 1-[(4-bromo-3-fluorophenyl)methyl]-3-methoxyazetidine.
What is the SMILES notation for 1-[(4-bromo-3-fluorophenyl)methyl]-3-methoxyazetidine?
The canonical SMILES for 1-[(4-bromo-3-fluorophenyl)methyl]-3-methoxyazetidine is COC1CN(Cc2ccc(Br)c(F)c2)C1.
What is the InChIKey of 1-[(4-bromo-3-fluorophenyl)methyl]-3-methoxyazetidine?
The InChIKey is BOMHBTYQZKFOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO/c1-15-9-6-14(7-9)5-8-2-3-10(12)11(13)4-8/h2-4,9H,5-7H2,1H3.
What are the key properties of 1-[(4-bromo-3-fluorophenyl)methyl]-3-methoxyazetidine?
1-[(4-bromo-3-fluorophenyl)methyl]-3-methoxyazetidine has a molecular weight of 274.13 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-fluorophenyl)methyl]-3-methoxyazetidine is sourced from PubChem (CID 126568455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).