tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]carbamate

C14H17F3N2O5 — CID 59520387

IUPACtert-butyl N-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17F3N2O5/c1-13(2,3)24-12(20)18-6-7-23-11-5-4-9(14(15,16)17)8-10(11)19(21)22/h4-5,8H,6-7H2,1-3H3,(H,18,20)
InChIKeyXLKOWDCBIIZIDJ-UHFFFAOYSA-N
MW350.29 g/mol
LogP3.52
Rot. Bonds5

About tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]carbamate

tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]carbamate (PubChem CID 59520387) has the molecular formula C14H17F3N2O5 and a molecular weight of 350.29 g/mol. Its IUPAC name is tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]carbamate
PubChem CID59520387
Molecular FormulaC14H17F3N2O5
Molecular Weight350.29 g/mol
Exact Mass350.11
IUPAC Nametert-butyl N-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17F3N2O5/c1-13(2,3)24-12(20)18-6-7-23-11-5-4-9(14(15,16)17)8-10(11)19(21)22/h4-5,8H,6-7H2,1-3H3,(H,18,20)
InChIKeyXLKOWDCBIIZIDJ-UHFFFAOYSA-N
XLogP3.52
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
tert-butyl N-[4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491397
[2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
CID 174495859
tert-butyl N-[2-[7-(trifluoromethyl)quinolin-4-yl]oxyethyl]carbamate
CID 142503862
tert-butyl N-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]carbamate
CID 155692185
5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitrobenzoic acid
CID 167506055
3-[2-nitro-4-(trifluoromethyl)phenoxy]propanenitrile
CID 82000446
ethyl N-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethyl]carbamate
CID 54531452
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]carbamate (CID 59520387) is tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]carbamate?
The InChIKey is XLKOWDCBIIZIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O5/c1-13(2,3)24-12(20)18-6-7-23-11-5-4-9(14(15,16)17)8-10(11)19(21)22/h4-5,8H,6-7H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]carbamate?
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]carbamate has a molecular weight of 350.29 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]carbamate is sourced from PubChem (CID 59520387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).