tert-butyl N-[5-(hydroxymethyl)-2-nitro-4-(trifluoromethyl)phenyl]carbamate

C13H15F3N2O5 — CID 69486736

IUPACtert-butyl N-[5-(hydroxymethyl)-2-nitro-4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CO)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15F3N2O5/c1-12(2,3)23-11(20)17-9-4-7(6-19)8(13(14,15)16)5-10(9)18(21)22/h4-5,19H,6H2,1-3H3,(H,17,20)
InChIKeyOQSOMGNCWKWTNU-UHFFFAOYSA-N
MW336.27 g/mol
LogP3.45
Rot. Bonds3

About tert-butyl N-[5-(hydroxymethyl)-2-nitro-4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[5-(hydroxymethyl)-2-nitro-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 69486736) has the molecular formula C13H15F3N2O5 and a molecular weight of 336.27 g/mol. Its IUPAC name is tert-butyl N-[5-(hydroxymethyl)-2-nitro-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(hydroxymethyl)-2-nitro-4-(trifluoromethyl)phenyl]carbamate
PubChem CID69486736
Molecular FormulaC13H15F3N2O5
Molecular Weight336.27 g/mol
Exact Mass336.09
IUPAC Nametert-butyl N-[5-(hydroxymethyl)-2-nitro-4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CO)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15F3N2O5/c1-12(2,3)23-11(20)17-9-4-7(6-19)8(13(14,15)16)5-10(9)18(21)22/h4-5,19H,6H2,1-3H3,(H,17,20)
InChIKeyOQSOMGNCWKWTNU-UHFFFAOYSA-N
XLogP3.45
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 53.45
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

tert-butyl N-[5-cyclopropyl-2-nitro-4-(trifluoromethyl)phenyl]carbamate
CID 69489771
tert-butyl N-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 69486960
tert-butyl N-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]carbamate
CID 70003417
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-2-(2-phenylethynyl)phenyl]methyl 2,2-dimethylpropanoate
CID 70003843
tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate
CID 121312564
tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 156778145
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate
CID 175668347
tert-butyl N-(4-chloro-5-ethoxy-2-nitrophenyl)carbamate
CID 69489069
tert-butyl N-[4-iodo-2-nitro-5-(oxan-2-yloxymethyl)phenyl]carbamate
CID 70002017
tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate
CID 155389995
tert-butyl N-[4-iodo-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 70002363

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(hydroxymethyl)-2-nitro-4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[5-(hydroxymethyl)-2-nitro-4-(trifluoromethyl)phenyl]carbamate (CID 69486736) is tert-butyl N-[5-(hydroxymethyl)-2-nitro-4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(hydroxymethyl)-2-nitro-4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(hydroxymethyl)-2-nitro-4-(trifluoromethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(CO)c(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[5-(hydroxymethyl)-2-nitro-4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is OQSOMGNCWKWTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O5/c1-12(2,3)23-11(20)17-9-4-7(6-19)8(13(14,15)16)5-10(9)18(21)22/h4-5,19H,6H2,1-3H3,(H,17,20).
What are the key properties of tert-butyl N-[5-(hydroxymethyl)-2-nitro-4-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[5-(hydroxymethyl)-2-nitro-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 336.27 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(hydroxymethyl)-2-nitro-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 69486736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).