1-(4-bromo-2,5-difluorophenyl)-3-ethylazetidine

C11H12BrF2N — CID 107612888

IUPAC1-(4-bromo-2,5-difluorophenyl)-3-ethylazetidine
SMILESCCC1CN(c2cc(F)c(Br)cc2F)C1
InChIInChI=1S/C11H12BrF2N/c1-2-7-5-15(6-7)11-4-9(13)8(12)3-10(11)14/h3-4,7H,2,5-6H2,1H3
InChIKeyIPMLGDZMXZFZHL-UHFFFAOYSA-N
MW276.12 g/mol
LogP3.57
Rot. Bonds2

About 1-(4-bromo-2,5-difluorophenyl)-3-ethylazetidine

1-(4-bromo-2,5-difluorophenyl)-3-ethylazetidine (PubChem CID 107612888) has the molecular formula C11H12BrF2N and a molecular weight of 276.12 g/mol. Its IUPAC name is 1-(4-bromo-2,5-difluorophenyl)-3-ethylazetidine.

Molecular Properties

Compound Name1-(4-bromo-2,5-difluorophenyl)-3-ethylazetidine
PubChem CID107612888
Molecular FormulaC11H12BrF2N
Molecular Weight276.12 g/mol
Exact Mass275.01
IUPAC Name1-(4-bromo-2,5-difluorophenyl)-3-ethylazetidine
SMILESCCC1CN(c2cc(F)c(Br)cc2F)C1
InChIInChI=1S/C11H12BrF2N/c1-2-7-5-15(6-7)11-4-9(13)8(12)3-10(11)14/h3-4,7H,2,5-6H2,1H3
InChIKeyIPMLGDZMXZFZHL-UHFFFAOYSA-N
XLogP3.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-3-ethylazetidine?
The IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-3-ethylazetidine (CID 107612888) is 1-(4-bromo-2,5-difluorophenyl)-3-ethylazetidine.
What is the SMILES notation for 1-(4-bromo-2,5-difluorophenyl)-3-ethylazetidine?
The canonical SMILES for 1-(4-bromo-2,5-difluorophenyl)-3-ethylazetidine is CCC1CN(c2cc(F)c(Br)cc2F)C1.
What is the InChIKey of 1-(4-bromo-2,5-difluorophenyl)-3-ethylazetidine?
The InChIKey is IPMLGDZMXZFZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2N/c1-2-7-5-15(6-7)11-4-9(13)8(12)3-10(11)14/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 1-(4-bromo-2,5-difluorophenyl)-3-ethylazetidine?
1-(4-bromo-2,5-difluorophenyl)-3-ethylazetidine has a molecular weight of 276.12 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-difluorophenyl)-3-ethylazetidine is sourced from PubChem (CID 107612888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).