1-[3-nitro-5-(trifluoromethyl)phenyl]propane-1,2,3-triol

C10H10F3NO5 — CID 170818802

IUPAC1-[3-nitro-5-(trifluoromethyl)phenyl]propane-1,2,3-triol
SMILESO=[N+]([O-])c1cc(C(O)C(O)CO)cc(C(F)(F)F)c1
InChIInChI=1S/C10H10F3NO5/c11-10(12,13)6-1-5(9(17)8(16)4-15)2-7(3-6)14(18)19/h1-3,8-9,15-17H,4H2
InChIKeyIQTGIKASYIJKRH-UHFFFAOYSA-N
MW281.19 g/mol
LogP1.00
Rot. Bonds4

About 1-[3-nitro-5-(trifluoromethyl)phenyl]propane-1,2,3-triol

1-[3-nitro-5-(trifluoromethyl)phenyl]propane-1,2,3-triol (PubChem CID 170818802) has the molecular formula C10H10F3NO5 and a molecular weight of 281.19 g/mol. Its IUPAC name is 1-[3-nitro-5-(trifluoromethyl)phenyl]propane-1,2,3-triol.

Molecular Properties

Compound Name1-[3-nitro-5-(trifluoromethyl)phenyl]propane-1,2,3-triol
PubChem CID170818802
Molecular FormulaC10H10F3NO5
Molecular Weight281.19 g/mol
Exact Mass281.05
IUPAC Name1-[3-nitro-5-(trifluoromethyl)phenyl]propane-1,2,3-triol
SMILESO=[N+]([O-])c1cc(C(O)C(O)CO)cc(C(F)(F)F)c1
InChIInChI=1S/C10H10F3NO5/c11-10(12,13)6-1-5(9(17)8(16)4-15)2-7(3-6)14(18)19/h1-3,8-9,15-17H,4H2
InChIKeyIQTGIKASYIJKRH-UHFFFAOYSA-N
XLogP1.00
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 51.00
H-Bond Donors ≤ 53
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

N-[2,3-dihydroxy-3-[3-nitro-5-(trifluoromethyl)phenyl]propyl]acetamide
CID 170831023
(1R,2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-nitrobutan-1-ol
CID 53363737
1-[3-nitro-4-(trifluoromethyl)phenyl]propane-1,2,3-triol
CID 170818801
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-nitro-5-(trifluoromethyl)phenyl]butyl]carbamate
CID 171887598
2-bromo-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone
CID 131878866
N-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 163365575
(1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol
CID 101179006
2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide
CID 170993675
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]propane-1,2,3-triol
CID 170818684
3-(3-bromo-1,2-dihydroxypropyl)-5-nitrobenzamide
CID 171860886
methyl 3-nitro-5-(1,2,4-trihydroxybutyl)benzoate
CID 171873261
1-(3-chloro-5-nitrophenyl)ethanol
CID 139729439

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-5-(trifluoromethyl)phenyl]propane-1,2,3-triol?
The IUPAC name of 1-[3-nitro-5-(trifluoromethyl)phenyl]propane-1,2,3-triol (CID 170818802) is 1-[3-nitro-5-(trifluoromethyl)phenyl]propane-1,2,3-triol.
What is the SMILES notation for 1-[3-nitro-5-(trifluoromethyl)phenyl]propane-1,2,3-triol?
The canonical SMILES for 1-[3-nitro-5-(trifluoromethyl)phenyl]propane-1,2,3-triol is O=[N+]([O-])c1cc(C(O)C(O)CO)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-nitro-5-(trifluoromethyl)phenyl]propane-1,2,3-triol?
The InChIKey is IQTGIKASYIJKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO5/c11-10(12,13)6-1-5(9(17)8(16)4-15)2-7(3-6)14(18)19/h1-3,8-9,15-17H,4H2.
What are the key properties of 1-[3-nitro-5-(trifluoromethyl)phenyl]propane-1,2,3-triol?
1-[3-nitro-5-(trifluoromethyl)phenyl]propane-1,2,3-triol has a molecular weight of 281.19 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-5-(trifluoromethyl)phenyl]propane-1,2,3-triol is sourced from PubChem (CID 170818802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).