3-[(4-bromo-3-methylphenyl)methyl]-1-(3-fluoropropyl)azetidine

C14H19BrFN — CID 163262428

IUPAC3-[(4-bromo-3-methylphenyl)methyl]-1-(3-fluoropropyl)azetidine
SMILESCc1cc(CC2CN(CCCF)C2)ccc1Br
InChIInChI=1S/C14H19BrFN/c1-11-7-12(3-4-14(11)15)8-13-9-17(10-13)6-2-5-16/h3-4,7,13H,2,5-6,8-10H2,1H3
InChIKeyCBUVYPJDUQWVRV-UHFFFAOYSA-N
MW300.21 g/mol
LogP3.59
Rot. Bonds5

About 3-[(4-bromo-3-methylphenyl)methyl]-1-(3-fluoropropyl)azetidine

3-[(4-bromo-3-methylphenyl)methyl]-1-(3-fluoropropyl)azetidine (PubChem CID 163262428) has the molecular formula C14H19BrFN and a molecular weight of 300.21 g/mol. Its IUPAC name is 3-[(4-bromo-3-methylphenyl)methyl]-1-(3-fluoropropyl)azetidine.

Molecular Properties

Compound Name3-[(4-bromo-3-methylphenyl)methyl]-1-(3-fluoropropyl)azetidine
PubChem CID163262428
Molecular FormulaC14H19BrFN
Molecular Weight300.21 g/mol
Exact Mass299.07
IUPAC Name3-[(4-bromo-3-methylphenyl)methyl]-1-(3-fluoropropyl)azetidine
SMILESCc1cc(CC2CN(CCCF)C2)ccc1Br
InChIInChI=1S/C14H19BrFN/c1-11-7-12(3-4-14(11)15)8-13-9-17(10-13)6-2-5-16/h3-4,7,13H,2,5-6,8-10H2,1H3
InChIKeyCBUVYPJDUQWVRV-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-methylphenyl)methyl]-1-(3-fluoropropyl)azetidine?
The IUPAC name of 3-[(4-bromo-3-methylphenyl)methyl]-1-(3-fluoropropyl)azetidine (CID 163262428) is 3-[(4-bromo-3-methylphenyl)methyl]-1-(3-fluoropropyl)azetidine.
What is the SMILES notation for 3-[(4-bromo-3-methylphenyl)methyl]-1-(3-fluoropropyl)azetidine?
The canonical SMILES for 3-[(4-bromo-3-methylphenyl)methyl]-1-(3-fluoropropyl)azetidine is Cc1cc(CC2CN(CCCF)C2)ccc1Br.
What is the InChIKey of 3-[(4-bromo-3-methylphenyl)methyl]-1-(3-fluoropropyl)azetidine?
The InChIKey is CBUVYPJDUQWVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN/c1-11-7-12(3-4-14(11)15)8-13-9-17(10-13)6-2-5-16/h3-4,7,13H,2,5-6,8-10H2,1H3.
What are the key properties of 3-[(4-bromo-3-methylphenyl)methyl]-1-(3-fluoropropyl)azetidine?
3-[(4-bromo-3-methylphenyl)methyl]-1-(3-fluoropropyl)azetidine has a molecular weight of 300.21 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-methylphenyl)methyl]-1-(3-fluoropropyl)azetidine is sourced from PubChem (CID 163262428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).