3-[(3-bromo-5-fluorophenyl)methyl]-3-methylazetidine

C11H13BrFN — CID 79711008

IUPAC3-[(3-bromo-5-fluorophenyl)methyl]-3-methylazetidine
SMILESCC1(Cc2cc(F)cc(Br)c2)CNC1
InChIInChI=1S/C11H13BrFN/c1-11(6-14-7-11)5-8-2-9(12)4-10(13)3-8/h2-4,14H,5-7H2,1H3
InChIKeyCOUPQWJEJGXDFH-UHFFFAOYSA-N
MW258.13 g/mol
LogP2.74
Rot. Bonds2

About 3-[(3-bromo-5-fluorophenyl)methyl]-3-methylazetidine

3-[(3-bromo-5-fluorophenyl)methyl]-3-methylazetidine (PubChem CID 79711008) has the molecular formula C11H13BrFN and a molecular weight of 258.13 g/mol. Its IUPAC name is 3-[(3-bromo-5-fluorophenyl)methyl]-3-methylazetidine.

Molecular Properties

Compound Name3-[(3-bromo-5-fluorophenyl)methyl]-3-methylazetidine
PubChem CID79711008
Molecular FormulaC11H13BrFN
Molecular Weight258.13 g/mol
Exact Mass257.02
IUPAC Name3-[(3-bromo-5-fluorophenyl)methyl]-3-methylazetidine
SMILESCC1(Cc2cc(F)cc(Br)c2)CNC1
InChIInChI=1S/C11H13BrFN/c1-11(6-14-7-11)5-8-2-9(12)4-10(13)3-8/h2-4,14H,5-7H2,1H3
InChIKeyCOUPQWJEJGXDFH-UHFFFAOYSA-N
XLogP2.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.13
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(3-bromo-5-fluorophenyl)methyl]-3-(2-methylphenyl)azetidine
CID 79711492
3-benzyl-3-[(3-bromo-5-fluorophenyl)methyl]azetidine
CID 79711007
1-[(3-bromo-5-fluorophenyl)methyl]cyclopropan-1-amine
CID 79711556
1-[(3-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexan-1-ol
CID 79701214
2-[(3-bromo-5-fluorophenyl)methyl]-2-methylazepane
CID 79708666
1-[(3-bromo-5-fluorophenyl)methyl]cyclohexan-1-amine
CID 79701490
1-[(3-bromo-5-fluorophenyl)methyl]cycloheptan-1-amine
CID 79701350
3-[(3-bromo-5-fluorophenyl)methyl]thietan-3-ol
CID 131076372
2-[(3-bromo-5-fluorophenyl)methyl]-2-cyclopropylpyrrolidine
CID 79708745
3-[(3-bromo-5-fluorophenyl)methyl]oxetan-3-ol
CID 164649441
1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylcyclohexan-1-amine
CID 79702457
1-bromo-3-fluoro-5-(fluoromethyl)benzene
CID 118045958

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-fluorophenyl)methyl]-3-methylazetidine?
The IUPAC name of 3-[(3-bromo-5-fluorophenyl)methyl]-3-methylazetidine (CID 79711008) is 3-[(3-bromo-5-fluorophenyl)methyl]-3-methylazetidine.
What is the SMILES notation for 3-[(3-bromo-5-fluorophenyl)methyl]-3-methylazetidine?
The canonical SMILES for 3-[(3-bromo-5-fluorophenyl)methyl]-3-methylazetidine is CC1(Cc2cc(F)cc(Br)c2)CNC1.
What is the InChIKey of 3-[(3-bromo-5-fluorophenyl)methyl]-3-methylazetidine?
The InChIKey is COUPQWJEJGXDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN/c1-11(6-14-7-11)5-8-2-9(12)4-10(13)3-8/h2-4,14H,5-7H2,1H3.
What are the key properties of 3-[(3-bromo-5-fluorophenyl)methyl]-3-methylazetidine?
3-[(3-bromo-5-fluorophenyl)methyl]-3-methylazetidine has a molecular weight of 258.13 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-fluorophenyl)methyl]-3-methylazetidine is sourced from PubChem (CID 79711008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).