[2-nitro-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid

C10H6F6N2O5 — CID 22317371

IUPAC[2-nitro-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid
SMILESO=C(O)Nc1cc(OCC(F)(F)F)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H6F6N2O5/c11-9(12,13)3-23-7-2-5(17-8(19)20)6(18(21)22)1-4(7)10(14,15)16/h1-2,17H,3H2,(H,19,20)
InChIKeyYGHJRMGCGLYZRT-UHFFFAOYSA-N
MW348.16 g/mol
LogP3.64
Rot. Bonds4

About [2-nitro-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid

[2-nitro-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 22317371) has the molecular formula C10H6F6N2O5 and a molecular weight of 348.16 g/mol. Its IUPAC name is [2-nitro-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[2-nitro-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid
PubChem CID22317371
Molecular FormulaC10H6F6N2O5
Molecular Weight348.16 g/mol
Exact Mass348.02
IUPAC Name[2-nitro-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid
SMILESO=C(O)Nc1cc(OCC(F)(F)F)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H6F6N2O5/c11-9(12,13)3-23-7-2-5(17-8(19)20)6(18(21)22)1-4(7)10(14,15)16/h1-2,17H,3H2,(H,19,20)
InChIKeyYGHJRMGCGLYZRT-UHFFFAOYSA-N
XLogP3.64
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 53.64
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [2-nitro-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid?
The IUPAC name of [2-nitro-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid (CID 22317371) is [2-nitro-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid.
What is the SMILES notation for [2-nitro-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid?
The canonical SMILES for [2-nitro-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid is O=C(O)Nc1cc(OCC(F)(F)F)c(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [2-nitro-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid?
The InChIKey is YGHJRMGCGLYZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F6N2O5/c11-9(12,13)3-23-7-2-5(17-8(19)20)6(18(21)22)1-4(7)10(14,15)16/h1-2,17H,3H2,(H,19,20).
What are the key properties of [2-nitro-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid?
[2-nitro-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 348.16 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 22317371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).