3-[2-(4-bromo-2-fluorophenyl)ethyl]-1-propylazetidine

C14H19BrFN — CID 135275254

IUPAC3-[2-(4-bromo-2-fluorophenyl)ethyl]-1-propylazetidine
SMILESCCCN1CC(CCc2ccc(Br)cc2F)C1
InChIInChI=1S/C14H19BrFN/c1-2-7-17-9-11(10-17)3-4-12-5-6-13(15)8-14(12)16/h5-6,8,11H,2-4,7,9-10H2,1H3
InChIKeyQHRZZPHJNVLQLM-UHFFFAOYSA-N
MW300.21 g/mol
LogP3.86
Rot. Bonds5

About 3-[2-(4-bromo-2-fluorophenyl)ethyl]-1-propylazetidine

3-[2-(4-bromo-2-fluorophenyl)ethyl]-1-propylazetidine (PubChem CID 135275254) has the molecular formula C14H19BrFN and a molecular weight of 300.21 g/mol. Its IUPAC name is 3-[2-(4-bromo-2-fluorophenyl)ethyl]-1-propylazetidine.

Molecular Properties

Compound Name3-[2-(4-bromo-2-fluorophenyl)ethyl]-1-propylazetidine
PubChem CID135275254
Molecular FormulaC14H19BrFN
Molecular Weight300.21 g/mol
Exact Mass299.07
IUPAC Name3-[2-(4-bromo-2-fluorophenyl)ethyl]-1-propylazetidine
SMILESCCCN1CC(CCc2ccc(Br)cc2F)C1
InChIInChI=1S/C14H19BrFN/c1-2-7-17-9-11(10-17)3-4-12-5-6-13(15)8-14(12)16/h5-6,8,11H,2-4,7,9-10H2,1H3
InChIKeyQHRZZPHJNVLQLM-UHFFFAOYSA-N
XLogP3.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromo-2-fluorophenyl)ethyl]-1-propylazetidine?
The IUPAC name of 3-[2-(4-bromo-2-fluorophenyl)ethyl]-1-propylazetidine (CID 135275254) is 3-[2-(4-bromo-2-fluorophenyl)ethyl]-1-propylazetidine.
What is the SMILES notation for 3-[2-(4-bromo-2-fluorophenyl)ethyl]-1-propylazetidine?
The canonical SMILES for 3-[2-(4-bromo-2-fluorophenyl)ethyl]-1-propylazetidine is CCCN1CC(CCc2ccc(Br)cc2F)C1.
What is the InChIKey of 3-[2-(4-bromo-2-fluorophenyl)ethyl]-1-propylazetidine?
The InChIKey is QHRZZPHJNVLQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN/c1-2-7-17-9-11(10-17)3-4-12-5-6-13(15)8-14(12)16/h5-6,8,11H,2-4,7,9-10H2,1H3.
What are the key properties of 3-[2-(4-bromo-2-fluorophenyl)ethyl]-1-propylazetidine?
3-[2-(4-bromo-2-fluorophenyl)ethyl]-1-propylazetidine has a molecular weight of 300.21 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromo-2-fluorophenyl)ethyl]-1-propylazetidine is sourced from PubChem (CID 135275254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).