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

C12H13F3N2O5 — CID 58863505

IUPACtert-butyl N-[4-nitro-2-(trifluoromethyl)phenoxy]carbamate
SMILESCC(C)(C)OC(=O)NOc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C12H13F3N2O5/c1-11(2,3)21-10(18)16-22-9-5-4-7(17(19)20)6-8(9)12(13,14)15/h4-6H,1-3H3,(H,16,18)
InChIKeyZWCMTPSLHZTLEL-UHFFFAOYSA-N
MW322.24 g/mol
LogP3.43
Rot. Bonds3

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

tert-butyl N-[4-nitro-2-(trifluoromethyl)phenoxy]carbamate (PubChem CID 58863505) has the molecular formula C12H13F3N2O5 and a molecular weight of 322.24 g/mol. Its IUPAC name is tert-butyl N-[4-nitro-2-(trifluoromethyl)phenoxy]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-nitro-2-(trifluoromethyl)phenoxy]carbamate
PubChem CID58863505
Molecular FormulaC12H13F3N2O5
Molecular Weight322.24 g/mol
Exact Mass322.08
IUPAC Nametert-butyl N-[4-nitro-2-(trifluoromethyl)phenoxy]carbamate
SMILESCC(C)(C)OC(=O)NOc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C12H13F3N2O5/c1-11(2,3)21-10(18)16-22-9-5-4-7(17(19)20)6-8(9)12(13,14)15/h4-6H,1-3H3,(H,16,18)
InChIKeyZWCMTPSLHZTLEL-UHFFFAOYSA-N
XLogP3.43
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 53.43
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

2-methyl-1-[4-nitro-2-(trifluoromethyl)phenoxy]butan-2-amine
CID 64573643
N-(methylcarbamoyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide
CID 48923966
tert-butyl N-[4-[dideuterio-[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]carbamate
CID 141381072
4-[4-nitro-2-(trifluoromethyl)phenoxy]phenol
CID 13208372
2-[4-nitro-2-(trifluoromethyl)anilino]acetamide
CID 54935573
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
5-[3,5-dimethyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-1,3-dimethyl-2-[4-nitro-2-(trifluoromethyl)phenoxy]benzene
CID 141196141
bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate
CID 156689932
methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 69085055
N-(1-cyano-1-cyclopropylethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide
CID 47771874
methyl 2-(2-methoxy-4-nitrophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 114242164
N-(2-methylphenyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide
CID 47073931

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-nitro-2-(trifluoromethyl)phenoxy]carbamate?
The IUPAC name of tert-butyl N-[4-nitro-2-(trifluoromethyl)phenoxy]carbamate (CID 58863505) is tert-butyl N-[4-nitro-2-(trifluoromethyl)phenoxy]carbamate.
What is the SMILES notation for tert-butyl N-[4-nitro-2-(trifluoromethyl)phenoxy]carbamate?
The canonical SMILES for tert-butyl N-[4-nitro-2-(trifluoromethyl)phenoxy]carbamate is CC(C)(C)OC(=O)NOc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[4-nitro-2-(trifluoromethyl)phenoxy]carbamate?
The InChIKey is ZWCMTPSLHZTLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O5/c1-11(2,3)21-10(18)16-22-9-5-4-7(17(19)20)6-8(9)12(13,14)15/h4-6H,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[4-nitro-2-(trifluoromethyl)phenoxy]carbamate?
tert-butyl N-[4-nitro-2-(trifluoromethyl)phenoxy]carbamate has a molecular weight of 322.24 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-nitro-2-(trifluoromethyl)phenoxy]carbamate is sourced from PubChem (CID 58863505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).