2,2,2-trifluoro-N-[(2S,3S)-3-formyl-1-nitro-6-phenylmethoxyhexan-2-yl]acetamide

C16H19F3N2O5 — CID 46869170

IUPAC2,2,2-trifluoro-N-[(2S,3S)-3-formyl-1-nitro-6-phenylmethoxyhexan-2-yl]acetamide
SMILESO=C[C@@H](CCCOCc1ccccc1)[C@@H](C[N+](=O)[O-])NC(=O)C(F)(F)F
InChIInChI=1S/C16H19F3N2O5/c17-16(18,19)15(23)20-14(9-21(24)25)13(10-22)7-4-8-26-11-12-5-2-1-3-6-12/h1-3,5-6,10,13-14H,4,7-9,11H2,(H,20,23)/t13-,14-/m1/s1
InChIKeyNGUGYGSEUMVBSR-ZIAGYGMSSA-N
MW376.33 g/mol
LogP2.12
Rot. Bonds11

About 2,2,2-trifluoro-N-[(2S,3S)-3-formyl-1-nitro-6-phenylmethoxyhexan-2-yl]acetamide

2,2,2-trifluoro-N-[(2S,3S)-3-formyl-1-nitro-6-phenylmethoxyhexan-2-yl]acetamide (PubChem CID 46869170) has the molecular formula C16H19F3N2O5 and a molecular weight of 376.33 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(2S,3S)-3-formyl-1-nitro-6-phenylmethoxyhexan-2-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(2S,3S)-3-formyl-1-nitro-6-phenylmethoxyhexan-2-yl]acetamide
PubChem CID46869170
Molecular FormulaC16H19F3N2O5
Molecular Weight376.33 g/mol
Exact Mass376.12
IUPAC Name2,2,2-trifluoro-N-[(2S,3S)-3-formyl-1-nitro-6-phenylmethoxyhexan-2-yl]acetamide
SMILESO=C[C@@H](CCCOCc1ccccc1)[C@@H](C[N+](=O)[O-])NC(=O)C(F)(F)F
InChIInChI=1S/C16H19F3N2O5/c17-16(18,19)15(23)20-14(9-21(24)25)13(10-22)7-4-8-26-11-12-5-2-1-3-6-12/h1-3,5-6,10,13-14H,4,7-9,11H2,(H,20,23)/t13-,14-/m1/s1
InChIKeyNGUGYGSEUMVBSR-ZIAGYGMSSA-N
XLogP2.12
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4,5-bis(nitromethyl)-8-phenylmethoxyoctoxy]methylbenzene
CID 11091520
(2S)-2-methyl-5-phenylmethoxypentanal
CID 11218003
benzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 86612160
1,1,1-trifluoro-5-phenylmethoxypentan-2-amine
CID 12008692
dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
3-phenylmethoxypropyl trifluoromethanesulfonate
CID 56850444
3-amino-2-methyl-N-(3-phenylmethoxypropyl)propanamide
CID 62670890
benzyl (2S)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 18639965
2-hydroxy-4-phenylmethoxybutanal
CID 130035859
1-fluoro-5-phenylmethoxypentan-2-ol
CID 14003295
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
4-phenylmethoxy-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]butanamide
CID 49387025

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(2S,3S)-3-formyl-1-nitro-6-phenylmethoxyhexan-2-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(2S,3S)-3-formyl-1-nitro-6-phenylmethoxyhexan-2-yl]acetamide (CID 46869170) is 2,2,2-trifluoro-N-[(2S,3S)-3-formyl-1-nitro-6-phenylmethoxyhexan-2-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(2S,3S)-3-formyl-1-nitro-6-phenylmethoxyhexan-2-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(2S,3S)-3-formyl-1-nitro-6-phenylmethoxyhexan-2-yl]acetamide is O=C[C@@H](CCCOCc1ccccc1)[C@@H](C[N+](=O)[O-])NC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(2S,3S)-3-formyl-1-nitro-6-phenylmethoxyhexan-2-yl]acetamide?
The InChIKey is NGUGYGSEUMVBSR-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H19F3N2O5/c17-16(18,19)15(23)20-14(9-21(24)25)13(10-22)7-4-8-26-11-12-5-2-1-3-6-12/h1-3,5-6,10,13-14H,4,7-9,11H2,(H,20,23)/t13-,14-/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(2S,3S)-3-formyl-1-nitro-6-phenylmethoxyhexan-2-yl]acetamide?
2,2,2-trifluoro-N-[(2S,3S)-3-formyl-1-nitro-6-phenylmethoxyhexan-2-yl]acetamide has a molecular weight of 376.33 g/mol, XLogP of 2.12, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(2S,3S)-3-formyl-1-nitro-6-phenylmethoxyhexan-2-yl]acetamide is sourced from PubChem (CID 46869170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).