3-[4-nitro-3-(trifluoromethyl)phenoxy]propane-1,2-diol

C10H10F3NO5 — CID 69454112

IUPAC3-[4-nitro-3-(trifluoromethyl)phenoxy]propane-1,2-diol
SMILESO=[N+]([O-])c1ccc(OCC(O)CO)cc1C(F)(F)F
InChIInChI=1S/C10H10F3NO5/c11-10(12,13)8-3-7(19-5-6(16)4-15)1-2-9(8)14(17)18/h1-3,6,15-16H,4-5H2
InChIKeyBVWUZYHOPKCTDW-UHFFFAOYSA-N
MW281.19 g/mol
LogP1.35
Rot. Bonds5

About 3-[4-nitro-3-(trifluoromethyl)phenoxy]propane-1,2-diol

3-[4-nitro-3-(trifluoromethyl)phenoxy]propane-1,2-diol (PubChem CID 69454112) has the molecular formula C10H10F3NO5 and a molecular weight of 281.19 g/mol. Its IUPAC name is 3-[4-nitro-3-(trifluoromethyl)phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-nitro-3-(trifluoromethyl)phenoxy]propane-1,2-diol
PubChem CID69454112
Molecular FormulaC10H10F3NO5
Molecular Weight281.19 g/mol
Exact Mass281.05
IUPAC Name3-[4-nitro-3-(trifluoromethyl)phenoxy]propane-1,2-diol
SMILESO=[N+]([O-])c1ccc(OCC(O)CO)cc1C(F)(F)F
InChIInChI=1S/C10H10F3NO5/c11-10(12,13)8-3-7(19-5-6(16)4-15)1-2-9(8)14(17)18/h1-3,6,15-16H,4-5H2
InChIKeyBVWUZYHOPKCTDW-UHFFFAOYSA-N
XLogP1.35
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 51.35
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

3-[4-methyl-3-(trifluoromethyl)phenoxy]propane-1,2-diol
CID 70644511
2-[4-nitro-3-(trifluoromethyl)phenoxy]acetyl chloride
CID 14040428
2-methyl-1-[4-nitro-3-(trifluoromethyl)phenoxy]propan-2-amine
CID 64536993
4-(cyclopropylmethoxy)-1-nitro-2-(trifluoromethyl)benzene
CID 22501934
N-[2-[4-nitro-3-(trifluoromethyl)phenoxy]ethyl]propan-2-amine
CID 62348983
4-[chloro(difluoro)methoxy]-1-nitro-2-(trifluoromethyl)benzene
CID 71669511
methyl-(2-methylpropoxy)-[4-nitro-3-(trifluoromethyl)phenoxy]-sulfanylidene-λ5-phosphane
CID 154137626
(2S)-3-(2,4,6-trinitrophenoxy)propane-1,2-diol
CID 98526993
2-[[4-nitro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 62348337
(2S)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide
CID 142117354
4-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-ol
CID 63201107
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methyl-4-nitrobenzamide
CID 60583664

Frequently Asked Questions

What is the IUPAC name of 3-[4-nitro-3-(trifluoromethyl)phenoxy]propane-1,2-diol?
The IUPAC name of 3-[4-nitro-3-(trifluoromethyl)phenoxy]propane-1,2-diol (CID 69454112) is 3-[4-nitro-3-(trifluoromethyl)phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-nitro-3-(trifluoromethyl)phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-nitro-3-(trifluoromethyl)phenoxy]propane-1,2-diol is O=[N+]([O-])c1ccc(OCC(O)CO)cc1C(F)(F)F.
What is the InChIKey of 3-[4-nitro-3-(trifluoromethyl)phenoxy]propane-1,2-diol?
The InChIKey is BVWUZYHOPKCTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO5/c11-10(12,13)8-3-7(19-5-6(16)4-15)1-2-9(8)14(17)18/h1-3,6,15-16H,4-5H2.
What are the key properties of 3-[4-nitro-3-(trifluoromethyl)phenoxy]propane-1,2-diol?
3-[4-nitro-3-(trifluoromethyl)phenoxy]propane-1,2-diol has a molecular weight of 281.19 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-nitro-3-(trifluoromethyl)phenoxy]propane-1,2-diol is sourced from PubChem (CID 69454112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).