2-[(3-bromo-5-fluorophenyl)methyl]-2-cyclopropylazepane

C16H21BrFN — CID 79708908

IUPAC2-[(3-bromo-5-fluorophenyl)methyl]-2-cyclopropylazepane
SMILESFc1cc(Br)cc(CC2(C3CC3)CCCCCN2)c1
InChIInChI=1S/C16H21BrFN/c17-14-8-12(9-15(18)10-14)11-16(13-4-5-13)6-2-1-3-7-19-16/h8-10,13,19H,1-7,11H2
InChIKeyJACHQAZRNNESHJ-UHFFFAOYSA-N
MW326.25 g/mol
LogP4.44
Rot. Bonds3

About 2-[(3-bromo-5-fluorophenyl)methyl]-2-cyclopropylazepane

2-[(3-bromo-5-fluorophenyl)methyl]-2-cyclopropylazepane (PubChem CID 79708908) has the molecular formula C16H21BrFN and a molecular weight of 326.25 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)methyl]-2-cyclopropylazepane.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenyl)methyl]-2-cyclopropylazepane
PubChem CID79708908
Molecular FormulaC16H21BrFN
Molecular Weight326.25 g/mol
Exact Mass325.08
IUPAC Name2-[(3-bromo-5-fluorophenyl)methyl]-2-cyclopropylazepane
SMILESFc1cc(Br)cc(CC2(C3CC3)CCCCCN2)c1
InChIInChI=1S/C16H21BrFN/c17-14-8-12(9-15(18)10-14)11-16(13-4-5-13)6-2-1-3-7-19-16/h8-10,13,19H,1-7,11H2
InChIKeyJACHQAZRNNESHJ-UHFFFAOYSA-N
XLogP4.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(3-bromo-5-fluorophenyl)methyl]-2-cyclopropylpyrrolidine
CID 79708745
2-[(3-bromo-5-fluorophenyl)methyl]-2-methylazepane
CID 79708666
2-[(2-bromo-4-fluorophenyl)methyl]-2-cyclopropylazepane
CID 79117461
2-[(5-bromo-2-fluorophenyl)methyl]-2-cyclopropylpyrrolidine
CID 66466031
1-[(3-bromo-5-fluorophenyl)methyl]cyclohexan-1-amine
CID 79701490
1-[(3-bromo-5-fluorophenyl)methyl]cycloheptan-1-amine
CID 79701350
2-[(2-chloro-4-methylphenyl)methyl]-2-cyclopropylazepane
CID 106868498
1-[(3-bromo-5-fluorophenyl)methyl]cyclopropan-1-amine
CID 79711556
2-[(2-bromophenyl)methyl]-2-cyclopropylpyrrolidine
CID 66468305
2-[(4-chloro-2-fluorophenyl)methyl]-2-cyclopropylpyrrolidine
CID 114856133
3-[(3-bromo-5-fluorophenyl)methyl]-3-methylazetidine
CID 79711008
4-[(3-bromo-5-fluorophenyl)methyl]-1,4-diazaspiro[5.5]undecane
CID 79712039

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-2-cyclopropylazepane?
The IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-2-cyclopropylazepane (CID 79708908) is 2-[(3-bromo-5-fluorophenyl)methyl]-2-cyclopropylazepane.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)methyl]-2-cyclopropylazepane?
The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)methyl]-2-cyclopropylazepane is Fc1cc(Br)cc(CC2(C3CC3)CCCCCN2)c1.
What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)methyl]-2-cyclopropylazepane?
The InChIKey is JACHQAZRNNESHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN/c17-14-8-12(9-15(18)10-14)11-16(13-4-5-13)6-2-1-3-7-19-16/h8-10,13,19H,1-7,11H2.
What are the key properties of 2-[(3-bromo-5-fluorophenyl)methyl]-2-cyclopropylazepane?
2-[(3-bromo-5-fluorophenyl)methyl]-2-cyclopropylazepane has a molecular weight of 326.25 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-fluorophenyl)methyl]-2-cyclopropylazepane is sourced from PubChem (CID 79708908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).