tert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate

C17H24FN3O4 — CID 113361471

IUPACtert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2ccc(F)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H24FN3O4/c1-17(2,3)25-16(22)20-9-4-5-12(8-10-20)19-13-6-7-14(18)15(11-13)21(23)24/h6-7,11-12,19H,4-5,8-10H2,1-3H3
InChIKeyOWKMZEASKWEXJU-UHFFFAOYSA-N
MW353.39 g/mol
LogP3.94
Rot. Bonds3

About tert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate

tert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate (PubChem CID 113361471) has the molecular formula C17H24FN3O4 and a molecular weight of 353.39 g/mol. Its IUPAC name is tert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate
PubChem CID113361471
Molecular FormulaC17H24FN3O4
Molecular Weight353.39 g/mol
Exact Mass353.18
IUPAC Nametert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2ccc(F)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H24FN3O4/c1-17(2,3)25-16(22)20-9-4-5-12(8-10-20)19-13-6-7-14(18)15(11-13)21(23)24/h6-7,11-12,19H,4-5,8-10H2,1-3H3
InChIKeyOWKMZEASKWEXJU-UHFFFAOYSA-N
XLogP3.94
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate
CID 104775969
tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate
CID 103981287
4-(4-fluoro-3-nitroanilino)piperidine-1-carboxamide
CID 43785719
tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate
CID 140763120
tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate
CID 103980355
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 75487542
tert-butyl 4-(3-methoxyanilino)azepane-1-carboxylate
CID 103980589
tert-butyl 4-(3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 53255496
tert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate
CID 71055097
tert-butyl 4-(4-bromo-2-fluoroanilino)azepane-1-carboxylate
CID 103980424
1-ethyl-N-(4-fluoro-3-nitrophenyl)piperidin-4-amine
CID 43719257

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate (CID 113361471) is tert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2ccc(F)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of tert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate?
The InChIKey is OWKMZEASKWEXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O4/c1-17(2,3)25-16(22)20-9-4-5-12(8-10-20)19-13-6-7-14(18)15(11-13)21(23)24/h6-7,11-12,19H,4-5,8-10H2,1-3H3.
What are the key properties of tert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate?
tert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate has a molecular weight of 353.39 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate is sourced from PubChem (CID 113361471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).