2-[(2-bromo-4-fluorophenyl)methyl]-2-cyclopropylazepane

C16H21BrFN — CID 79117461

IUPAC2-[(2-bromo-4-fluorophenyl)methyl]-2-cyclopropylazepane
SMILESFc1ccc(CC2(C3CC3)CCCCCN2)c(Br)c1
InChIInChI=1S/C16H21BrFN/c17-15-10-14(18)7-4-12(15)11-16(13-5-6-13)8-2-1-3-9-19-16/h4,7,10,13,19H,1-3,5-6,8-9,11H2
InChIKeyYJUMJNOSZKGRML-UHFFFAOYSA-N
MW326.25 g/mol
LogP4.44
Rot. Bonds3

About 2-[(2-bromo-4-fluorophenyl)methyl]-2-cyclopropylazepane

2-[(2-bromo-4-fluorophenyl)methyl]-2-cyclopropylazepane (PubChem CID 79117461) has the molecular formula C16H21BrFN and a molecular weight of 326.25 g/mol. Its IUPAC name is 2-[(2-bromo-4-fluorophenyl)methyl]-2-cyclopropylazepane.

Molecular Properties

Compound Name2-[(2-bromo-4-fluorophenyl)methyl]-2-cyclopropylazepane
PubChem CID79117461
Molecular FormulaC16H21BrFN
Molecular Weight326.25 g/mol
Exact Mass325.08
IUPAC Name2-[(2-bromo-4-fluorophenyl)methyl]-2-cyclopropylazepane
SMILESFc1ccc(CC2(C3CC3)CCCCCN2)c(Br)c1
InChIInChI=1S/C16H21BrFN/c17-15-10-14(18)7-4-12(15)11-16(13-5-6-13)8-2-1-3-9-19-16/h4,7,10,13,19H,1-3,5-6,8-9,11H2
InChIKeyYJUMJNOSZKGRML-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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-fluorophenyl)methyl]-2-cyclopropylazepane?
The IUPAC name of 2-[(2-bromo-4-fluorophenyl)methyl]-2-cyclopropylazepane (CID 79117461) is 2-[(2-bromo-4-fluorophenyl)methyl]-2-cyclopropylazepane.
What is the SMILES notation for 2-[(2-bromo-4-fluorophenyl)methyl]-2-cyclopropylazepane?
The canonical SMILES for 2-[(2-bromo-4-fluorophenyl)methyl]-2-cyclopropylazepane is Fc1ccc(CC2(C3CC3)CCCCCN2)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-fluorophenyl)methyl]-2-cyclopropylazepane?
The InChIKey is YJUMJNOSZKGRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN/c17-15-10-14(18)7-4-12(15)11-16(13-5-6-13)8-2-1-3-9-19-16/h4,7,10,13,19H,1-3,5-6,8-9,11H2.
What are the key properties of 2-[(2-bromo-4-fluorophenyl)methyl]-2-cyclopropylazepane?
2-[(2-bromo-4-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-[(2-bromo-4-fluorophenyl)methyl]-2-cyclopropylazepane is sourced from PubChem (CID 79117461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).