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

C15H17F3N2O4 — CID 69489771

IUPACtert-butyl N-[5-cyclopropyl-2-nitro-4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C2CC2)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17F3N2O4/c1-14(2,3)24-13(21)19-11-6-9(8-4-5-8)10(15(16,17)18)7-12(11)20(22)23/h6-8H,4-5H2,1-3H3,(H,19,21)
InChIKeyYXPWIJNJDDGHBN-UHFFFAOYSA-N
MW346.31 g/mol
LogP4.84
Rot. Bonds3

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

tert-butyl N-[5-cyclopropyl-2-nitro-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 69489771) has the molecular formula C15H17F3N2O4 and a molecular weight of 346.31 g/mol. Its IUPAC name is tert-butyl N-[5-cyclopropyl-2-nitro-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-cyclopropyl-2-nitro-4-(trifluoromethyl)phenyl]carbamate
PubChem CID69489771
Molecular FormulaC15H17F3N2O4
Molecular Weight346.31 g/mol
Exact Mass346.11
IUPAC Nametert-butyl N-[5-cyclopropyl-2-nitro-4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C2CC2)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17F3N2O4/c1-14(2,3)24-13(21)19-11-6-9(8-4-5-8)10(15(16,17)18)7-12(11)20(22)23/h6-8H,4-5H2,1-3H3,(H,19,21)
InChIKeyYXPWIJNJDDGHBN-UHFFFAOYSA-N
XLogP4.84
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.84
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

tert-butyl N-[5-(hydroxymethyl)-2-nitro-4-(trifluoromethyl)phenyl]carbamate
CID 69486736
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate
CID 121312564
tert-butyl N-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 69486960
tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 156778145
tert-butyl N-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]carbamate
CID 70003417
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-(4-methyl-2-nitroanilino)cyclohexyl]carbamate
CID 66877331
tert-butyl N-[4-(cyclobutylamino)-3-nitrophenyl]carbamate
CID 162531199
tert-butyl N-(5-bromo-2-methyl-3-nitrophenyl)carbamate
CID 153318180
tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate
CID 175668347

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-cyclopropyl-2-nitro-4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[5-cyclopropyl-2-nitro-4-(trifluoromethyl)phenyl]carbamate (CID 69489771) is tert-butyl N-[5-cyclopropyl-2-nitro-4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-cyclopropyl-2-nitro-4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-cyclopropyl-2-nitro-4-(trifluoromethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(C2CC2)c(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[5-cyclopropyl-2-nitro-4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is YXPWIJNJDDGHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O4/c1-14(2,3)24-13(21)19-11-6-9(8-4-5-8)10(15(16,17)18)7-12(11)20(22)23/h6-8H,4-5H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[5-cyclopropyl-2-nitro-4-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[5-cyclopropyl-2-nitro-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 346.31 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-cyclopropyl-2-nitro-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 69489771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).