tert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate

C14H20FN3O5 — CID 103883319

IUPACtert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate
SMILESCOc1cc(NCCNC(=O)OC(C)(C)C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20FN3O5/c1-14(2,3)23-13(19)17-6-5-16-10-8-12(22-4)11(18(20)21)7-9(10)15/h7-8,16H,5-6H2,1-4H3,(H,17,19)
InChIKeyYJBBZHCZSDOODP-UHFFFAOYSA-N
MW329.33 g/mol
LogP2.68
Rot. Bonds6

About tert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate

tert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate (PubChem CID 103883319) has the molecular formula C14H20FN3O5 and a molecular weight of 329.33 g/mol. Its IUPAC name is tert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate
PubChem CID103883319
Molecular FormulaC14H20FN3O5
Molecular Weight329.33 g/mol
Exact Mass329.14
IUPAC Nametert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate
SMILESCOc1cc(NCCNC(=O)OC(C)(C)C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20FN3O5/c1-14(2,3)23-13(19)17-6-5-16-10-8-12(22-4)11(18(20)21)7-9(10)15/h7-8,16H,5-6H2,1-4H3,(H,17,19)
InChIKeyYJBBZHCZSDOODP-UHFFFAOYSA-N
XLogP2.68
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate
CID 15451622
6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol
CID 103918152
ethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate
CID 107260005
2-fluoro-5-methoxy-N-(3-methoxypropyl)-4-nitroaniline
CID 103867385
N-ethyl-2-(2-fluoro-5-methoxy-4-nitroanilino)acetamide
CID 86802918
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
5-(2-fluoro-5-methoxy-4-nitroanilino)pentan-2-ol
CID 107269258
tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate
CID 67293348
tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate
CID 104917337
2-fluoro-5-methoxy-4-nitro-N-(3-propoxypropyl)aniline
CID 107260361
tert-butyl N-[2-(5-bromo-2-nitroanilino)ethyl]carbamate
CID 66838392
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate (CID 103883319) is tert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate is COc1cc(NCCNC(=O)OC(C)(C)C)c(F)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate?
The InChIKey is YJBBZHCZSDOODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O5/c1-14(2,3)23-13(19)17-6-5-16-10-8-12(22-4)11(18(20)21)7-9(10)15/h7-8,16H,5-6H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate?
tert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate has a molecular weight of 329.33 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate is sourced from PubChem (CID 103883319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).