tert-butyl 4-(bromomethyl)-4-fluoroazepane-1-carboxylate

C12H21BrFNO2 — CID 156824034

IUPACtert-butyl 4-(bromomethyl)-4-fluoroazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(F)(CBr)CC1
InChIInChI=1S/C12H21BrFNO2/c1-11(2,3)17-10(16)15-7-4-5-12(14,9-13)6-8-15/h4-9H2,1-3H3
InChIKeyRELGMDVSXRJTIJ-UHFFFAOYSA-N
MW310.21 g/mol
LogP3.51
Rot. Bonds1

About tert-butyl 4-(bromomethyl)-4-fluoroazepane-1-carboxylate

tert-butyl 4-(bromomethyl)-4-fluoroazepane-1-carboxylate (PubChem CID 156824034) has the molecular formula C12H21BrFNO2 and a molecular weight of 310.21 g/mol. Its IUPAC name is tert-butyl 4-(bromomethyl)-4-fluoroazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(bromomethyl)-4-fluoroazepane-1-carboxylate
PubChem CID156824034
Molecular FormulaC12H21BrFNO2
Molecular Weight310.21 g/mol
Exact Mass309.07
IUPAC Nametert-butyl 4-(bromomethyl)-4-fluoroazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(F)(CBr)CC1
InChIInChI=1S/C12H21BrFNO2/c1-11(2,3)17-10(16)15-7-4-5-12(14,9-13)6-8-15/h4-9H2,1-3H3
InChIKeyRELGMDVSXRJTIJ-UHFFFAOYSA-N
XLogP3.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(bromomethyl)-4-fluoroazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(bromomethyl)-4-fluoroazepane-1-carboxylate (CID 156824034) is tert-butyl 4-(bromomethyl)-4-fluoroazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(bromomethyl)-4-fluoroazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(bromomethyl)-4-fluoroazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(F)(CBr)CC1.
What is the InChIKey of tert-butyl 4-(bromomethyl)-4-fluoroazepane-1-carboxylate?
The InChIKey is RELGMDVSXRJTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrFNO2/c1-11(2,3)17-10(16)15-7-4-5-12(14,9-13)6-8-15/h4-9H2,1-3H3.
What are the key properties of tert-butyl 4-(bromomethyl)-4-fluoroazepane-1-carboxylate?
tert-butyl 4-(bromomethyl)-4-fluoroazepane-1-carboxylate has a molecular weight of 310.21 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(bromomethyl)-4-fluoroazepane-1-carboxylate is sourced from PubChem (CID 156824034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).