2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide

C11H11F3N2O5 — CID 62116596

IUPAC2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(COc1cc(CO)ccc1[N+](=O)[O-])NCC(F)(F)F
InChIInChI=1S/C11H11F3N2O5/c12-11(13,14)6-15-10(18)5-21-9-3-7(4-17)1-2-8(9)16(19)20/h1-3,17H,4-6H2,(H,15,18)
InChIKeyGBVVBDOIINONFU-UHFFFAOYSA-N
MW308.21 g/mol
LogP1.14
Rot. Bonds6

About 2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide

2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 62116596) has the molecular formula C11H11F3N2O5 and a molecular weight of 308.21 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID62116596
Molecular FormulaC11H11F3N2O5
Molecular Weight308.21 g/mol
Exact Mass308.06
IUPAC Name2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(COc1cc(CO)ccc1[N+](=O)[O-])NCC(F)(F)F
InChIInChI=1S/C11H11F3N2O5/c12-11(13,14)6-15-10(18)5-21-9-3-7(4-17)1-2-8(9)16(19)20/h1-3,17H,4-6H2,(H,15,18)
InChIKeyGBVVBDOIINONFU-UHFFFAOYSA-N
XLogP1.14
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 51.14
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

2-(2-nitrophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 2500342
2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 62114513
2-(3-methyl-4-nitrophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 31880526
2-(2-chloro-4-nitrophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 7865843
2-[3-(hydroxymethyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 54962208
N,N-diethyl-2-[5-(hydroxymethyl)-2-nitrophenoxy]acetamide
CID 62115032
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 4215025
2-[5-(aminomethyl)-2-nitrophenoxy]-N-(cyclopropylmethyl)acetamide
CID 62116209
[3-[(3,5-difluorophenyl)methoxy]-4-nitrophenyl]methanol
CID 105404143
2-[5-(aminomethyl)-2-methylphenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 107655696
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 2690970
N-[2-(4-chlorophenyl)ethyl]-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 2691003

Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide (CID 62116596) is 2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide is O=C(COc1cc(CO)ccc1[N+](=O)[O-])NCC(F)(F)F.
What is the InChIKey of 2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is GBVVBDOIINONFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O5/c12-11(13,14)6-15-10(18)5-21-9-3-7(4-17)1-2-8(9)16(19)20/h1-3,17H,4-6H2,(H,15,18).
What are the key properties of 2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide?
2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 308.21 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 62116596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).