[5-nitro-2-(3,3,3-trifluoropropoxy)phenyl]methanol

C10H10F3NO4 — CID 64564855

IUPAC[5-nitro-2-(3,3,3-trifluoropropoxy)phenyl]methanol
SMILESO=[N+]([O-])c1ccc(OCCC(F)(F)F)c(CO)c1
InChIInChI=1S/C10H10F3NO4/c11-10(12,13)3-4-18-9-2-1-8(14(16)17)5-7(9)6-15/h1-2,5,15H,3-4,6H2
InChIKeyBUDJLTVECODQAX-UHFFFAOYSA-N
MW265.19 g/mol
LogP2.42
Rot. Bonds5

About [5-nitro-2-(3,3,3-trifluoropropoxy)phenyl]methanol

[5-nitro-2-(3,3,3-trifluoropropoxy)phenyl]methanol (PubChem CID 64564855) has the molecular formula C10H10F3NO4 and a molecular weight of 265.19 g/mol. Its IUPAC name is [5-nitro-2-(3,3,3-trifluoropropoxy)phenyl]methanol.

Molecular Properties

Compound Name[5-nitro-2-(3,3,3-trifluoropropoxy)phenyl]methanol
PubChem CID64564855
Molecular FormulaC10H10F3NO4
Molecular Weight265.19 g/mol
Exact Mass265.06
IUPAC Name[5-nitro-2-(3,3,3-trifluoropropoxy)phenyl]methanol
SMILESO=[N+]([O-])c1ccc(OCCC(F)(F)F)c(CO)c1
InChIInChI=1S/C10H10F3NO4/c11-10(12,13)3-4-18-9-2-1-8(14(16)17)5-7(9)6-15/h1-2,5,15H,3-4,6H2
InChIKeyBUDJLTVECODQAX-UHFFFAOYSA-N
XLogP2.42
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 52.42
H-Bond Donors ≤ 51
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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Related Compounds

4-[2-(hydroxymethyl)-4-nitrophenoxy]-2-methylbutan-2-ol
CID 79356216
[2-(2-fluoroethoxy)-5-nitrophenyl]methanol
CID 80695743
5-[2-(hydroxymethyl)-4-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65255458
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
[2-(3-ethoxypropoxy)-5-nitrophenyl]methanol
CID 65175373
2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide
CID 43472920
[2-[2-(3-methylbutoxy)ethoxy]-5-nitrophenyl]methanol
CID 61484381
[5-nitro-2-(2-piperidin-1-ylethoxy)phenyl]methanol
CID 43472931
5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde
CID 115514030
2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-methylacetamide
CID 43472899
[2-(cyclobutylmethoxy)-5-nitrophenyl]methanol
CID 65458309
[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]methanol
CID 43472911

Frequently Asked Questions

What is the IUPAC name of [5-nitro-2-(3,3,3-trifluoropropoxy)phenyl]methanol?
The IUPAC name of [5-nitro-2-(3,3,3-trifluoropropoxy)phenyl]methanol (CID 64564855) is [5-nitro-2-(3,3,3-trifluoropropoxy)phenyl]methanol.
What is the SMILES notation for [5-nitro-2-(3,3,3-trifluoropropoxy)phenyl]methanol?
The canonical SMILES for [5-nitro-2-(3,3,3-trifluoropropoxy)phenyl]methanol is O=[N+]([O-])c1ccc(OCCC(F)(F)F)c(CO)c1.
What is the InChIKey of [5-nitro-2-(3,3,3-trifluoropropoxy)phenyl]methanol?
The InChIKey is BUDJLTVECODQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO4/c11-10(12,13)3-4-18-9-2-1-8(14(16)17)5-7(9)6-15/h1-2,5,15H,3-4,6H2.
What are the key properties of [5-nitro-2-(3,3,3-trifluoropropoxy)phenyl]methanol?
[5-nitro-2-(3,3,3-trifluoropropoxy)phenyl]methanol has a molecular weight of 265.19 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-nitro-2-(3,3,3-trifluoropropoxy)phenyl]methanol is sourced from PubChem (CID 64564855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).