1-[(2-bromo-3-fluorophenyl)methyl]-2-ethylazepane

C15H21BrFN — CID 104691389

IUPAC1-[(2-bromo-3-fluorophenyl)methyl]-2-ethylazepane
SMILESCCC1CCCCCN1Cc1cccc(F)c1Br
InChIInChI=1S/C15H21BrFN/c1-2-13-8-4-3-5-10-18(13)11-12-7-6-9-14(17)15(12)16/h6-7,9,13H,2-5,8,10-11H2,1H3
InChIKeyYWGDNSADCQANMV-UHFFFAOYSA-N
MW314.24 g/mol
LogP4.74
Rot. Bonds3

About 1-[(2-bromo-3-fluorophenyl)methyl]-2-ethylazepane

1-[(2-bromo-3-fluorophenyl)methyl]-2-ethylazepane (PubChem CID 104691389) has the molecular formula C15H21BrFN and a molecular weight of 314.24 g/mol. Its IUPAC name is 1-[(2-bromo-3-fluorophenyl)methyl]-2-ethylazepane.

Molecular Properties

Compound Name1-[(2-bromo-3-fluorophenyl)methyl]-2-ethylazepane
PubChem CID104691389
Molecular FormulaC15H21BrFN
Molecular Weight314.24 g/mol
Exact Mass313.08
IUPAC Name1-[(2-bromo-3-fluorophenyl)methyl]-2-ethylazepane
SMILESCCC1CCCCCN1Cc1cccc(F)c1Br
InChIInChI=1S/C15H21BrFN/c1-2-13-8-4-3-5-10-18(13)11-12-7-6-9-14(17)15(12)16/h6-7,9,13H,2-5,8,10-11H2,1H3
InChIKeyYWGDNSADCQANMV-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

(2R)-1-[(2,6-difluorophenyl)methyl]-2-ethylpiperidine
CID 870763
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CID 11401773
1-[(4-bromo-2-fluorophenyl)methyl]-2-ethylazepane
CID 113441891
3-[(2-ethylazepan-1-yl)methyl]-2-fluorobenzenecarboximidamide
CID 107118005
2-(2-bromoethyl)-1-[(2,3-difluorophenyl)methyl]piperidine
CID 80671783
4-[(2-ethylpiperidin-1-yl)methyl]-3-fluoroaniline
CID 64767866
[1-[(2,3-difluorophenyl)methyl]piperidin-2-yl]methanol
CID 60968324
(2S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-ethylpiperidine
CID 52763520
[2-[(2-ethylazepan-1-yl)methyl]-5-fluorophenyl]methanamine
CID 104689110
(2S)-1-[(4-bromophenyl)methyl]-2-ethylpiperidine
CID 95356235
N-[[1-[(2-fluorophenyl)methyl]piperidin-2-yl]methyl]propan-1-amine
CID 55220491
4-[(2-ethylazepan-1-yl)methyl]-2-fluoroaniline
CID 113441589

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-3-fluorophenyl)methyl]-2-ethylazepane?
The IUPAC name of 1-[(2-bromo-3-fluorophenyl)methyl]-2-ethylazepane (CID 104691389) is 1-[(2-bromo-3-fluorophenyl)methyl]-2-ethylazepane.
What is the SMILES notation for 1-[(2-bromo-3-fluorophenyl)methyl]-2-ethylazepane?
The canonical SMILES for 1-[(2-bromo-3-fluorophenyl)methyl]-2-ethylazepane is CCC1CCCCCN1Cc1cccc(F)c1Br.
What is the InChIKey of 1-[(2-bromo-3-fluorophenyl)methyl]-2-ethylazepane?
The InChIKey is YWGDNSADCQANMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN/c1-2-13-8-4-3-5-10-18(13)11-12-7-6-9-14(17)15(12)16/h6-7,9,13H,2-5,8,10-11H2,1H3.
What are the key properties of 1-[(2-bromo-3-fluorophenyl)methyl]-2-ethylazepane?
1-[(2-bromo-3-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-[(2-bromo-3-fluorophenyl)methyl]-2-ethylazepane is sourced from PubChem (CID 104691389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).