tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate

C17H24BrFN2O2 — CID 104775969

IUPACtert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C17H24BrFN2O2/c1-17(2,3)23-16(22)21-9-4-5-12(8-10-21)20-13-6-7-15(19)14(18)11-13/h6-7,11-12,20H,4-5,8-10H2,1-3H3
InChIKeyVPJYWBDYPOEOEL-UHFFFAOYSA-N
MW387.29 g/mol
LogP4.79
Rot. Bonds2

About tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate

tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate (PubChem CID 104775969) has the molecular formula C17H24BrFN2O2 and a molecular weight of 387.29 g/mol. Its IUPAC name is tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate
PubChem CID104775969
Molecular FormulaC17H24BrFN2O2
Molecular Weight387.29 g/mol
Exact Mass386.10
IUPAC Nametert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C17H24BrFN2O2/c1-17(2,3)23-16(22)21-9-4-5-12(8-10-21)20-13-6-7-15(19)14(18)11-13/h6-7,11-12,20H,4-5,8-10H2,1-3H3
InChIKeyVPJYWBDYPOEOEL-UHFFFAOYSA-N
XLogP4.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate
CID 103981287
tert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate
CID 113361471
ethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate
CID 115909453
tert-butyl 4-(4-bromo-2-fluoroanilino)azepane-1-carboxylate
CID 103980424
tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate
CID 103980355
tert-butyl 4-(3-methoxyanilino)azepane-1-carboxylate
CID 103980589
tert-butyl 4-[(1-methyl-6-oxo-3-pyridinyl)amino]azepane-1-carboxylate
CID 103981675
tert-butyl (4S)-4-[4-(2-hydroxyethyl)anilino]azepane-1-carboxylate
CID 99853020
tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070
tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 89025289
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 4-(3-methoxyanilino)piperidine-1-carboxylate
CID 22557965

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate (CID 104775969) is tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate?
The InChIKey is VPJYWBDYPOEOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrFN2O2/c1-17(2,3)23-16(22)21-9-4-5-12(8-10-21)20-13-6-7-15(19)14(18)11-13/h6-7,11-12,20H,4-5,8-10H2,1-3H3.
What are the key properties of tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate?
tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate has a molecular weight of 387.29 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate is sourced from PubChem (CID 104775969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).