tert-butyl N-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate

C17H24FN3O4 — CID 113268191

IUPACtert-butyl N-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(Nc2cc(F)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C17H24FN3O4/c1-17(2,3)25-16(22)20-13-6-4-5-12(10-13)19-14-9-11(18)7-8-15(14)21(23)24/h7-9,12-13,19H,4-6,10H2,1-3H3,(H,20,22)
InChIKeyZKHTYQUFKQGVIM-UHFFFAOYSA-N
MW353.39 g/mol
LogP3.98
Rot. Bonds4

About tert-butyl N-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate

tert-butyl N-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate (PubChem CID 113268191) has the molecular formula C17H24FN3O4 and a molecular weight of 353.39 g/mol. Its IUPAC name is tert-butyl N-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate
PubChem CID113268191
Molecular FormulaC17H24FN3O4
Molecular Weight353.39 g/mol
Exact Mass353.18
IUPAC Nametert-butyl N-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(Nc2cc(F)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C17H24FN3O4/c1-17(2,3)25-16(22)20-13-6-4-5-12(10-13)19-14-9-11(18)7-8-15(14)21(23)24/h7-9,12-13,19H,4-6,10H2,1-3H3,(H,20,22)
InChIKeyZKHTYQUFKQGVIM-UHFFFAOYSA-N
XLogP3.98
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.98
H-Bond Donors ≤ 52
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 N-[3-(2-chloro-5-fluoroanilino)cyclopentyl]carbamate
CID 107527251
tert-butyl N-[(1S)-3-[[5-nitro-2-(triazol-2-yl)-4-pyridinyl]amino]cyclohexyl]carbamate
CID 172601792
N-cyclopentyl-5-fluoro-2-nitroaniline
CID 62376758
tert-butyl N-[3-(2-fluoro-4-methylanilino)cyclohexyl]carbamate
CID 103720068
tert-butyl N-[(1R,3S)-3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamate
CID 170646256
tert-butyl N-[3-(5-fluoro-2-methylanilino)cyclobutyl]carbamate
CID 80559248
tert-butyl N-[3-(2-bromo-4-methyl-5-nitroanilino)cyclopentyl]carbamate
CID 113456259
tert-butyl N-[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 53255560
tert-butyl N-[(1S,3R)-3-[[2-(4-methyl-1,3-oxazol-2-yl)-5-nitro-4-pyridinyl]amino]cyclohexyl]carbamate
CID 172601842
tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate
CID 59135470
tert-butyl N-[3-[4-[cyclohexyl(methyl)carbamoyl]-2-nitroanilino]cyclobutyl]carbamate
CID 126737502
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate (CID 113268191) is tert-butyl N-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCCC(Nc2cc(F)ccc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl N-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate?
The InChIKey is ZKHTYQUFKQGVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O4/c1-17(2,3)25-16(22)20-13-6-4-5-12(10-13)19-14-9-11(18)7-8-15(14)21(23)24/h7-9,12-13,19H,4-6,10H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate?
tert-butyl N-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate has a molecular weight of 353.39 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate is sourced from PubChem (CID 113268191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).