ethyl N-[[1-(4-fluorophenyl)-2-nitroethyl]amino]carbamate

C11H14FN3O4 — CID 70036255

IUPACethyl N-[[1-(4-fluorophenyl)-2-nitroethyl]amino]carbamate
SMILESCCOC(=O)NNC(C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C11H14FN3O4/c1-2-19-11(16)14-13-10(7-15(17)18)8-3-5-9(12)6-4-8/h3-6,10,13H,2,7H2,1H3,(H,14,16)
InChIKeyONZMFJFQMZEIFT-UHFFFAOYSA-N
MW271.25 g/mol
LogP1.39
Rot. Bonds6

About ethyl N-[[1-(4-fluorophenyl)-2-nitroethyl]amino]carbamate

ethyl N-[[1-(4-fluorophenyl)-2-nitroethyl]amino]carbamate (PubChem CID 70036255) has the molecular formula C11H14FN3O4 and a molecular weight of 271.25 g/mol. Its IUPAC name is ethyl N-[[1-(4-fluorophenyl)-2-nitroethyl]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[1-(4-fluorophenyl)-2-nitroethyl]amino]carbamate
PubChem CID70036255
Molecular FormulaC11H14FN3O4
Molecular Weight271.25 g/mol
Exact Mass271.10
IUPAC Nameethyl N-[[1-(4-fluorophenyl)-2-nitroethyl]amino]carbamate
SMILESCCOC(=O)NNC(C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C11H14FN3O4/c1-2-19-11(16)14-13-10(7-15(17)18)8-3-5-9(12)6-4-8/h3-6,10,13H,2,7H2,1H3,(H,14,16)
InChIKeyONZMFJFQMZEIFT-UHFFFAOYSA-N
XLogP1.39
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 51.39
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

(1R)-N-ethoxy-1-(4-fluorophenyl)-2-nitroethanamine
CID 102339553
ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563659
ethyl (3S)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563660
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012
ethyl (3S)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473011
N-[(1R)-1-(4-fluorophenyl)-2-nitroethyl]-4-methoxyaniline
CID 94706777
ethyl N-(4-fluorophenyl)sulfonylcarbamate
CID 19693765
ethyl 2-[1-(4-fluorophenyl)propylamino]acetate
CID 60811601
ethyl N-[(1S)-2,2-dichloro-1-(4-fluorophenyl)ethyl]carbamate
CID 7039743
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
methyl (2R,3S)-2-acetyl-2-fluoro-3-(4-fluorophenyl)-4-nitrobutanoate
CID 101468424
methyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate
CID 44604177

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[1-(4-fluorophenyl)-2-nitroethyl]amino]carbamate?
The IUPAC name of ethyl N-[[1-(4-fluorophenyl)-2-nitroethyl]amino]carbamate (CID 70036255) is ethyl N-[[1-(4-fluorophenyl)-2-nitroethyl]amino]carbamate.
What is the SMILES notation for ethyl N-[[1-(4-fluorophenyl)-2-nitroethyl]amino]carbamate?
The canonical SMILES for ethyl N-[[1-(4-fluorophenyl)-2-nitroethyl]amino]carbamate is CCOC(=O)NNC(C[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of ethyl N-[[1-(4-fluorophenyl)-2-nitroethyl]amino]carbamate?
The InChIKey is ONZMFJFQMZEIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O4/c1-2-19-11(16)14-13-10(7-15(17)18)8-3-5-9(12)6-4-8/h3-6,10,13H,2,7H2,1H3,(H,14,16).
What are the key properties of ethyl N-[[1-(4-fluorophenyl)-2-nitroethyl]amino]carbamate?
ethyl N-[[1-(4-fluorophenyl)-2-nitroethyl]amino]carbamate has a molecular weight of 271.25 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[1-(4-fluorophenyl)-2-nitroethyl]amino]carbamate is sourced from PubChem (CID 70036255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).