2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane

C10H8F3NO4 — CID 82007824

IUPAC2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1OCC1CO1
InChIInChI=1S/C10H8F3NO4/c11-10(12,13)6-1-2-9(8(3-6)14(15)16)18-5-7-4-17-7/h1-3,7H,4-5H2
InChIKeyFFZRTTPBWMSMEC-UHFFFAOYSA-N
MW263.17 g/mol
LogP2.39
Rot. Bonds4

About 2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane

2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane (PubChem CID 82007824) has the molecular formula C10H8F3NO4 and a molecular weight of 263.17 g/mol. Its IUPAC name is 2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane
PubChem CID82007824
Molecular FormulaC10H8F3NO4
Molecular Weight263.17 g/mol
Exact Mass263.04
IUPAC Name2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1OCC1CO1
InChIInChI=1S/C10H8F3NO4/c11-10(12,13)6-1-2-9(8(3-6)14(15)16)18-5-7-4-17-7/h1-3,7H,4-5H2
InChIKeyFFZRTTPBWMSMEC-UHFFFAOYSA-N
XLogP2.39
TPSA64.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 52.39
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromo-2-nitrophenoxy)methyl]oxirane
CID 65430510
(2R)-2-[(4,5-dichloro-2-nitrophenoxy)methyl]oxirane
CID 124680795
2-(cyclopropylmethoxy)-1-nitro-4-(trifluoromethyl)benzene
CID 167459842
3-[2-nitro-4-(trifluoromethyl)phenoxy]propanenitrile
CID 82000446
2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]prop-2-en-1-amine
CID 103067417
2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine
CID 82000597
2-ethyl-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole
CID 84600287
5-nitro-2-[[(2R)-oxiran-2-yl]methoxy]phenol
CID 124583761
1-(5-fluoro-2-nitrophenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 9311790
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
5-nitro-2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1H-imidazole
CID 88831829
trans-(1R,2R)-2-[2-nitro-4-(trifluoromethyl)phenoxy]cyclopentan-1-ol
CID 102735560

Frequently Asked Questions

What is the IUPAC name of 2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane?
The IUPAC name of 2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane (CID 82007824) is 2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane is O=[N+]([O-])c1cc(C(F)(F)F)ccc1OCC1CO1.
What is the InChIKey of 2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane?
The InChIKey is FFZRTTPBWMSMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO4/c11-10(12,13)6-1-2-9(8(3-6)14(15)16)18-5-7-4-17-7/h1-3,7H,4-5H2.
What are the key properties of 2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane?
2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane has a molecular weight of 263.17 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane is sourced from PubChem (CID 82007824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).