[2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate

C12H13F3N2O4 — CID 174495859

IUPAC[2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13F3N2O4/c1-11(2,3)16-10(18)21-9-5-4-7(12(13,14)15)6-8(9)17(19)20/h4-6H,1-3H3,(H,16,18)
InChIKeyOMTHDJRMDOGZED-UHFFFAOYSA-N
MW306.24 g/mol
LogP3.50
Rot. Bonds2

About [2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate

[2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate (PubChem CID 174495859) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is [2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
PubChem CID174495859
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name[2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13F3N2O4/c1-11(2,3)16-10(18)21-9-5-4-7(12(13,14)15)6-8(9)17(19)20/h4-6H,1-3H3,(H,16,18)
InChIKeyOMTHDJRMDOGZED-UHFFFAOYSA-N
XLogP3.50
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(4-fluoro-2-nitrophenyl) N-tert-butylcarbamate
CID 174510281
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
2-[2-nitro-4-(trifluoromethyl)phenoxy]propanamide
CID 82000895
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]carbamate
CID 59520387
2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal
CID 10683913
methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate
CID 137332547
ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate
CID 11461383
2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 8565508
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one
CID 63198876
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
[(Z)-3-amino-2-ethyl-1-[2-nitro-4-(trifluoromethyl)phenoxy]but-2-enyl]azanide
CID 163569920

Frequently Asked Questions

What is the IUPAC name of [2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate?
The IUPAC name of [2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate (CID 174495859) is [2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate.
What is the SMILES notation for [2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate?
The canonical SMILES for [2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate?
The InChIKey is OMTHDJRMDOGZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-11(2,3)16-10(18)21-9-5-4-7(12(13,14)15)6-8(9)17(19)20/h4-6H,1-3H3,(H,16,18).
What are the key properties of [2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate?
[2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate has a molecular weight of 306.24 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate is sourced from PubChem (CID 174495859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).