N-[2,3-dihydroxy-3-[3-nitro-5-(trifluoromethyl)phenyl]propyl]acetamide

C12H13F3N2O5 — CID 170831023

IUPACN-[2,3-dihydroxy-3-[3-nitro-5-(trifluoromethyl)phenyl]propyl]acetamide
SMILESCC(=O)NCC(O)C(O)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O5/c1-6(18)16-5-10(19)11(20)7-2-8(12(13,14)15)4-9(3-7)17(21)22/h2-4,10-11,19-20H,5H2,1H3,(H,16,18)
InChIKeyRSXBZTZVGXJNSS-UHFFFAOYSA-N
MW322.24 g/mol
LogP1.14
Rot. Bonds5

About N-[2,3-dihydroxy-3-[3-nitro-5-(trifluoromethyl)phenyl]propyl]acetamide

N-[2,3-dihydroxy-3-[3-nitro-5-(trifluoromethyl)phenyl]propyl]acetamide (PubChem CID 170831023) has the molecular formula C12H13F3N2O5 and a molecular weight of 322.24 g/mol. Its IUPAC name is N-[2,3-dihydroxy-3-[3-nitro-5-(trifluoromethyl)phenyl]propyl]acetamide.

Molecular Properties

Compound NameN-[2,3-dihydroxy-3-[3-nitro-5-(trifluoromethyl)phenyl]propyl]acetamide
PubChem CID170831023
Molecular FormulaC12H13F3N2O5
Molecular Weight322.24 g/mol
Exact Mass322.08
IUPAC NameN-[2,3-dihydroxy-3-[3-nitro-5-(trifluoromethyl)phenyl]propyl]acetamide
SMILESCC(=O)NCC(O)C(O)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O5/c1-6(18)16-5-10(19)11(20)7-2-8(12(13,14)15)4-9(3-7)17(21)22/h2-4,10-11,19-20H,5H2,1H3,(H,16,18)
InChIKeyRSXBZTZVGXJNSS-UHFFFAOYSA-N
XLogP1.14
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 51.14
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

1-[3-nitro-5-(trifluoromethyl)phenyl]propane-1,2,3-triol
CID 170818802
3-(3-acetamido-1,2-dihydroxypropyl)-5-nitrobenzamide
CID 170830962
N-[2,3-dihydroxy-3-[5-(trifluoromethyl)-3-pyridinyl]propyl]acetamide
CID 170830460
N-[3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]acetamide
CID 170830904
N-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 163365575
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-nitro-5-(trifluoromethyl)phenyl]butyl]carbamate
CID 171887598
methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171884010
(1R,2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-nitrobutan-1-ol
CID 53363737
N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]acetamide
CID 170830578
N-[2,3-dihydroxy-3-(2-methoxy-5-nitro-3-pyridinyl)propyl]acetamide
CID 170830706
N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide
CID 171883148
N-[3-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170829656

Frequently Asked Questions

What is the IUPAC name of N-[2,3-dihydroxy-3-[3-nitro-5-(trifluoromethyl)phenyl]propyl]acetamide?
The IUPAC name of N-[2,3-dihydroxy-3-[3-nitro-5-(trifluoromethyl)phenyl]propyl]acetamide (CID 170831023) is N-[2,3-dihydroxy-3-[3-nitro-5-(trifluoromethyl)phenyl]propyl]acetamide.
What is the SMILES notation for N-[2,3-dihydroxy-3-[3-nitro-5-(trifluoromethyl)phenyl]propyl]acetamide?
The canonical SMILES for N-[2,3-dihydroxy-3-[3-nitro-5-(trifluoromethyl)phenyl]propyl]acetamide is CC(=O)NCC(O)C(O)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of N-[2,3-dihydroxy-3-[3-nitro-5-(trifluoromethyl)phenyl]propyl]acetamide?
The InChIKey is RSXBZTZVGXJNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O5/c1-6(18)16-5-10(19)11(20)7-2-8(12(13,14)15)4-9(3-7)17(21)22/h2-4,10-11,19-20H,5H2,1H3,(H,16,18).
What are the key properties of N-[2,3-dihydroxy-3-[3-nitro-5-(trifluoromethyl)phenyl]propyl]acetamide?
N-[2,3-dihydroxy-3-[3-nitro-5-(trifluoromethyl)phenyl]propyl]acetamide has a molecular weight of 322.24 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dihydroxy-3-[3-nitro-5-(trifluoromethyl)phenyl]propyl]acetamide is sourced from PubChem (CID 170831023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).