1-[(3-bromo-4-fluorophenyl)methyl]-2-(bromomethyl)azepane

C14H18Br2FN — CID 116638475

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-2-(bromomethyl)azepane
SMILESFc1ccc(CN2CCCCCC2CBr)cc1Br
InChIInChI=1S/C14H18Br2FN/c15-9-12-4-2-1-3-7-18(12)10-11-5-6-14(17)13(16)8-11/h5-6,8,12H,1-4,7,9-10H2
InChIKeyZBLHZYWUXHNONE-UHFFFAOYSA-N
MW379.11 g/mol
LogP4.73
Rot. Bonds3

About 1-[(3-bromo-4-fluorophenyl)methyl]-2-(bromomethyl)azepane

1-[(3-bromo-4-fluorophenyl)methyl]-2-(bromomethyl)azepane (PubChem CID 116638475) has the molecular formula C14H18Br2FN and a molecular weight of 379.11 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-2-(bromomethyl)azepane.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-2-(bromomethyl)azepane
PubChem CID116638475
Molecular FormulaC14H18Br2FN
Molecular Weight379.11 g/mol
Exact Mass376.98
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-2-(bromomethyl)azepane
SMILESFc1ccc(CN2CCCCCC2CBr)cc1Br
InChIInChI=1S/C14H18Br2FN/c15-9-12-4-2-1-3-7-18(12)10-11-5-6-14(17)13(16)8-11/h5-6,8,12H,1-4,7,9-10H2
InChIKeyZBLHZYWUXHNONE-UHFFFAOYSA-N
XLogP4.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.11
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[(3-bromo-4-fluorophenyl)methyl]-2-(chloromethyl)azepane
CID 116638678
2-(bromomethyl)-1-[(4-bromophenyl)methyl]azepane
CID 116638469
2-(bromomethyl)-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine
CID 103041371
2-(bromomethyl)-1-[(4-chlorophenyl)methyl]pyrrolidine
CID 80676168
2-(bromomethyl)-1-(2,3-dihydro-1H-inden-5-ylmethyl)piperidine
CID 80674675
1-[(3-bromo-4-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82750472
(2R)-1-benzyl-2-(bromomethyl)piperidine;hydrochloride
CID 67264853
1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)piperidine
CID 103041314
2-(bromomethyl)-1-[(2,5-dichlorophenyl)methyl]azepane
CID 116638390
2-(2-bromoethyl)-1-[(4-chloro-3-fluorophenyl)methyl]piperidine
CID 107887471
2-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-2-yl]ethanamine
CID 83230799
2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 78992575

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-2-(bromomethyl)azepane?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-2-(bromomethyl)azepane (CID 116638475) is 1-[(3-bromo-4-fluorophenyl)methyl]-2-(bromomethyl)azepane.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-2-(bromomethyl)azepane?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-2-(bromomethyl)azepane is Fc1ccc(CN2CCCCCC2CBr)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-2-(bromomethyl)azepane?
The InChIKey is ZBLHZYWUXHNONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2FN/c15-9-12-4-2-1-3-7-18(12)10-11-5-6-14(17)13(16)8-11/h5-6,8,12H,1-4,7,9-10H2.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-2-(bromomethyl)azepane?
1-[(3-bromo-4-fluorophenyl)methyl]-2-(bromomethyl)azepane has a molecular weight of 379.11 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-2-(bromomethyl)azepane is sourced from PubChem (CID 116638475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).