1-[(4-bromo-2-fluorophenyl)methyl]-2-ethylazepane

C15H21BrFN — CID 113441891

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-2-ethylazepane
SMILESCCC1CCCCCN1Cc1ccc(Br)cc1F
InChIInChI=1S/C15H21BrFN/c1-2-14-6-4-3-5-9-18(14)11-12-7-8-13(16)10-15(12)17/h7-8,10,14H,2-6,9,11H2,1H3
InChIKeyNQQRXJSJOBQFPY-UHFFFAOYSA-N
MW314.24 g/mol
LogP4.74
Rot. Bonds3

About 1-[(4-bromo-2-fluorophenyl)methyl]-2-ethylazepane

1-[(4-bromo-2-fluorophenyl)methyl]-2-ethylazepane (PubChem CID 113441891) has the molecular formula C15H21BrFN and a molecular weight of 314.24 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-2-ethylazepane.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-2-ethylazepane
PubChem CID113441891
Molecular FormulaC15H21BrFN
Molecular Weight314.24 g/mol
Exact Mass313.08
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-2-ethylazepane
SMILESCCC1CCCCCN1Cc1ccc(Br)cc1F
InChIInChI=1S/C15H21BrFN/c1-2-14-6-4-3-5-9-18(14)11-12-7-8-13(16)10-15(12)17/h7-8,10,14H,2-6,9,11H2,1H3
InChIKeyNQQRXJSJOBQFPY-UHFFFAOYSA-N
XLogP4.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-2-yl]methanol
CID 60684893
4-[(2-ethylpiperidin-1-yl)methyl]-3-fluoroaniline
CID 64767866
[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]methanol
CID 60584720
[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 119926963
1-[(2-bromo-3-fluorophenyl)methyl]-2-ethylazepane
CID 104691389
4-[(4-bromo-2-fluorophenyl)methyl]-3-ethylmorpholine
CID 54971347
(2S)-1-[(4-bromophenyl)methyl]-2-ethylpiperidine
CID 95356235
[2-[(2-ethylazepan-1-yl)methyl]-5-fluorophenyl]methanamine
CID 104689110
N-[[1-[(5-bromo-2-fluorophenyl)methyl]piperidin-2-yl]methyl]ethanamine
CID 62580390
1-[1-[(5-bromo-2-fluorophenyl)methyl]azepan-2-yl]propan-2-ol
CID 114338762
1-[(4-bromo-2-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82750691
(2R)-1-[(2,6-difluorophenyl)methyl]-2-ethylpiperidine
CID 870763

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-2-ethylazepane?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-2-ethylazepane (CID 113441891) is 1-[(4-bromo-2-fluorophenyl)methyl]-2-ethylazepane.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-2-ethylazepane?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-2-ethylazepane is CCC1CCCCCN1Cc1ccc(Br)cc1F.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-2-ethylazepane?
The InChIKey is NQQRXJSJOBQFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN/c1-2-14-6-4-3-5-9-18(14)11-12-7-8-13(16)10-15(12)17/h7-8,10,14H,2-6,9,11H2,1H3.
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-2-ethylazepane?
1-[(4-bromo-2-fluorophenyl)methyl]-2-ethylazepane has a molecular weight of 314.24 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-2-ethylazepane is sourced from PubChem (CID 113441891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).