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

C14H19BrFN — CID 79708666

IUPAC2-[(3-bromo-5-fluorophenyl)methyl]-2-methylazepane
SMILESCC1(Cc2cc(F)cc(Br)c2)CCCCCN1
InChIInChI=1S/C14H19BrFN/c1-14(5-3-2-4-6-17-14)10-11-7-12(15)9-13(16)8-11/h7-9,17H,2-6,10H2,1H3
InChIKeyUSWWAXSSOHBLFX-UHFFFAOYSA-N
MW300.21 g/mol
LogP4.05
Rot. Bonds2

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

2-[(3-bromo-5-fluorophenyl)methyl]-2-methylazepane (PubChem CID 79708666) has the molecular formula C14H19BrFN and a molecular weight of 300.21 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)methyl]-2-methylazepane.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenyl)methyl]-2-methylazepane
PubChem CID79708666
Molecular FormulaC14H19BrFN
Molecular Weight300.21 g/mol
Exact Mass299.07
IUPAC Name2-[(3-bromo-5-fluorophenyl)methyl]-2-methylazepane
SMILESCC1(Cc2cc(F)cc(Br)c2)CCCCCN1
InChIInChI=1S/C14H19BrFN/c1-14(5-3-2-4-6-17-14)10-11-7-12(15)9-13(16)8-11/h7-9,17H,2-6,10H2,1H3
InChIKeyUSWWAXSSOHBLFX-UHFFFAOYSA-N
XLogP4.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-2-methylazepane?
The IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-2-methylazepane (CID 79708666) is 2-[(3-bromo-5-fluorophenyl)methyl]-2-methylazepane.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)methyl]-2-methylazepane?
The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)methyl]-2-methylazepane is CC1(Cc2cc(F)cc(Br)c2)CCCCCN1.
What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)methyl]-2-methylazepane?
The InChIKey is USWWAXSSOHBLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN/c1-14(5-3-2-4-6-17-14)10-11-7-12(15)9-13(16)8-11/h7-9,17H,2-6,10H2,1H3.
What are the key properties of 2-[(3-bromo-5-fluorophenyl)methyl]-2-methylazepane?
2-[(3-bromo-5-fluorophenyl)methyl]-2-methylazepane has a molecular weight of 300.21 g/mol, XLogP of 4.05, 2 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-methylazepane is sourced from PubChem (CID 79708666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).