2,2,2-trifluoro-N-[(1S,2S)-1-hydroxy-1-(3-nitro-4-phenylmethoxyphenyl)propan-2-yl]acetamide

C18H17F3N2O5 — CID 87732608

IUPAC2,2,2-trifluoro-N-[(1S,2S)-1-hydroxy-1-(3-nitro-4-phenylmethoxyphenyl)propan-2-yl]acetamide
SMILESC[C@H](NC(=O)C(F)(F)F)[C@@H](O)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17F3N2O5/c1-11(22-17(25)18(19,20)21)16(24)13-7-8-15(14(9-13)23(26)27)28-10-12-5-3-2-4-6-12/h2-9,11,16,24H,10H2,1H3,(H,22,25)/t11-,16+/m0/s1
InChIKeyKYTCFIAWGVQJJG-MEDUHNTESA-N
MW398.34 g/mol
LogP3.27
Rot. Bonds7

About 2,2,2-trifluoro-N-[(1S,2S)-1-hydroxy-1-(3-nitro-4-phenylmethoxyphenyl)propan-2-yl]acetamide

2,2,2-trifluoro-N-[(1S,2S)-1-hydroxy-1-(3-nitro-4-phenylmethoxyphenyl)propan-2-yl]acetamide (PubChem CID 87732608) has the molecular formula C18H17F3N2O5 and a molecular weight of 398.34 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1S,2S)-1-hydroxy-1-(3-nitro-4-phenylmethoxyphenyl)propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(1S,2S)-1-hydroxy-1-(3-nitro-4-phenylmethoxyphenyl)propan-2-yl]acetamide
PubChem CID87732608
Molecular FormulaC18H17F3N2O5
Molecular Weight398.34 g/mol
Exact Mass398.11
IUPAC Name2,2,2-trifluoro-N-[(1S,2S)-1-hydroxy-1-(3-nitro-4-phenylmethoxyphenyl)propan-2-yl]acetamide
SMILESC[C@H](NC(=O)C(F)(F)F)[C@@H](O)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17F3N2O5/c1-11(22-17(25)18(19,20)21)16(24)13-7-8-15(14(9-13)23(26)27)28-10-12-5-3-2-4-6-12/h2-9,11,16,24H,10H2,1H3,(H,22,25)/t11-,16+/m0/s1
InChIKeyKYTCFIAWGVQJJG-MEDUHNTESA-N
XLogP3.27
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 53.27
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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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1S,2S)-1-hydroxy-1-(3-nitro-4-phenylmethoxyphenyl)propan-2-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(1S,2S)-1-hydroxy-1-(3-nitro-4-phenylmethoxyphenyl)propan-2-yl]acetamide (CID 87732608) is 2,2,2-trifluoro-N-[(1S,2S)-1-hydroxy-1-(3-nitro-4-phenylmethoxyphenyl)propan-2-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(1S,2S)-1-hydroxy-1-(3-nitro-4-phenylmethoxyphenyl)propan-2-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(1S,2S)-1-hydroxy-1-(3-nitro-4-phenylmethoxyphenyl)propan-2-yl]acetamide is C[C@H](NC(=O)C(F)(F)F)[C@@H](O)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,2,2-trifluoro-N-[(1S,2S)-1-hydroxy-1-(3-nitro-4-phenylmethoxyphenyl)propan-2-yl]acetamide?
The InChIKey is KYTCFIAWGVQJJG-MEDUHNTESA-N. The full InChI is InChI=1S/C18H17F3N2O5/c1-11(22-17(25)18(19,20)21)16(24)13-7-8-15(14(9-13)23(26)27)28-10-12-5-3-2-4-6-12/h2-9,11,16,24H,10H2,1H3,(H,22,25)/t11-,16+/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(1S,2S)-1-hydroxy-1-(3-nitro-4-phenylmethoxyphenyl)propan-2-yl]acetamide?
2,2,2-trifluoro-N-[(1S,2S)-1-hydroxy-1-(3-nitro-4-phenylmethoxyphenyl)propan-2-yl]acetamide has a molecular weight of 398.34 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(1S,2S)-1-hydroxy-1-(3-nitro-4-phenylmethoxyphenyl)propan-2-yl]acetamide is sourced from PubChem (CID 87732608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).