N-[4-(4-nitrophenoxy)-3-(trifluoromethyl)phenyl]carbamate

C14H8F3N2O5- — CID 69143330

IUPACN-[4-(4-nitrophenoxy)-3-(trifluoromethyl)phenyl]carbamate
SMILESO=C([O-])Nc1ccc(Oc2ccc([N+](=O)[O-])cc2)c(C(F)(F)F)c1
InChIInChI=1S/C14H9F3N2O5/c15-14(16,17)11-7-8(18-13(20)21)1-6-12(11)24-10-4-2-9(3-5-10)19(22)23/h1-7,18H,(H,20,21)/p-1
InChIKeyPSXMTOJNKAEDHA-UHFFFAOYSA-M
MW341.22 g/mol
LogP3.16
Rot. Bonds4

About N-[4-(4-nitrophenoxy)-3-(trifluoromethyl)phenyl]carbamate

N-[4-(4-nitrophenoxy)-3-(trifluoromethyl)phenyl]carbamate (PubChem CID 69143330) has the molecular formula C14H8F3N2O5- and a molecular weight of 341.22 g/mol. Its IUPAC name is N-[4-(4-nitrophenoxy)-3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound NameN-[4-(4-nitrophenoxy)-3-(trifluoromethyl)phenyl]carbamate
PubChem CID69143330
Molecular FormulaC14H8F3N2O5-
Molecular Weight341.22 g/mol
Exact Mass341.04
IUPAC NameN-[4-(4-nitrophenoxy)-3-(trifluoromethyl)phenyl]carbamate
SMILESO=C([O-])Nc1ccc(Oc2ccc([N+](=O)[O-])cc2)c(C(F)(F)F)c1
InChIInChI=1S/C14H9F3N2O5/c15-14(16,17)11-7-8(18-13(20)21)1-6-12(11)24-10-4-2-9(3-5-10)19(22)23/h1-7,18H,(H,20,21)/p-1
InChIKeyPSXMTOJNKAEDHA-UHFFFAOYSA-M
XLogP3.16
TPSA104.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 53.16
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

4-[4-nitro-2-(trifluoromethyl)phenoxy]phenol
CID 13208372
4-[4-nitro-2-(trifluoromethyl)phenoxy]-N-[3-nitro-5-(trifluoromethyl)phenyl]benzamide
CID 176915777
[3-methyl-4-(4-nitrophenoxy)phenyl]carbamic acid
CID 69145418
N-[2-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-nitrobenzamide
CID 176915775
N-[4-methoxy-3-(4-nitrophenoxy)phenyl]acetamide
CID 58929108
(4-nitrophenyl) N-[3-amino-4-(trifluoromethyl)phenyl]carbamate
CID 121257466
3-[4-nitro-2-(trifluoromethyl)phenoxy]benzoate
CID 6923587
[4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide
CID 57313904
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-nitrobenzamide
CID 1309008
N-[4-(4-nitrophenoxy)phenyl]acetamide
CID 139084350
[4-(2-methyl-4-nitrophenoxy)phenyl]carbamic acid
CID 69143527
N-[4-(4-fluorophenoxy)-3-(trifluoromethyl)phenyl]-2,2-diphenylacetamide
CID 3963385

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-nitrophenoxy)-3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of N-[4-(4-nitrophenoxy)-3-(trifluoromethyl)phenyl]carbamate (CID 69143330) is N-[4-(4-nitrophenoxy)-3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for N-[4-(4-nitrophenoxy)-3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for N-[4-(4-nitrophenoxy)-3-(trifluoromethyl)phenyl]carbamate is O=C([O-])Nc1ccc(Oc2ccc([N+](=O)[O-])cc2)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-(4-nitrophenoxy)-3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is PSXMTOJNKAEDHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H9F3N2O5/c15-14(16,17)11-7-8(18-13(20)21)1-6-12(11)24-10-4-2-9(3-5-10)19(22)23/h1-7,18H,(H,20,21)/p-1.
What are the key properties of N-[4-(4-nitrophenoxy)-3-(trifluoromethyl)phenyl]carbamate?
N-[4-(4-nitrophenoxy)-3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 341.22 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-nitrophenoxy)-3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 69143330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).