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

C12H14F3N3O4 — CID 3697621

IUPACtert-butyl N-[2-nitro-4-(trifluoromethyl)anilino]carbamate
SMILESCC(C)(C)OC(=O)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14F3N3O4/c1-11(2,3)22-10(19)17-16-8-5-4-7(12(13,14)15)6-9(8)18(20)21/h4-6,16H,1-3H3,(H,17,19)
InChIKeyMBRDBUNUUINGLJ-UHFFFAOYSA-N
MW321.26 g/mol
LogP3.47
Rot. Bonds3

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

tert-butyl N-[2-nitro-4-(trifluoromethyl)anilino]carbamate (PubChem CID 3697621) has the molecular formula C12H14F3N3O4 and a molecular weight of 321.26 g/mol. Its IUPAC name is tert-butyl N-[2-nitro-4-(trifluoromethyl)anilino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-nitro-4-(trifluoromethyl)anilino]carbamate
PubChem CID3697621
Molecular FormulaC12H14F3N3O4
Molecular Weight321.26 g/mol
Exact Mass321.09
IUPAC Nametert-butyl N-[2-nitro-4-(trifluoromethyl)anilino]carbamate
SMILESCC(C)(C)OC(=O)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14F3N3O4/c1-11(2,3)22-10(19)17-16-8-5-4-7(12(13,14)15)6-9(8)18(20)21/h4-6,16H,1-3H3,(H,17,19)
InChIKeyMBRDBUNUUINGLJ-UHFFFAOYSA-N
XLogP3.47
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 53.47
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-nitro-4-(trifluoromethyl)anilino]carbamate?
The IUPAC name of tert-butyl N-[2-nitro-4-(trifluoromethyl)anilino]carbamate (CID 3697621) is tert-butyl N-[2-nitro-4-(trifluoromethyl)anilino]carbamate.
What is the SMILES notation for tert-butyl N-[2-nitro-4-(trifluoromethyl)anilino]carbamate?
The canonical SMILES for tert-butyl N-[2-nitro-4-(trifluoromethyl)anilino]carbamate is CC(C)(C)OC(=O)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[2-nitro-4-(trifluoromethyl)anilino]carbamate?
The InChIKey is MBRDBUNUUINGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O4/c1-11(2,3)22-10(19)17-16-8-5-4-7(12(13,14)15)6-9(8)18(20)21/h4-6,16H,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[2-nitro-4-(trifluoromethyl)anilino]carbamate?
tert-butyl N-[2-nitro-4-(trifluoromethyl)anilino]carbamate has a molecular weight of 321.26 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-nitro-4-(trifluoromethyl)anilino]carbamate is sourced from PubChem (CID 3697621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).