[3-nitro-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate

C15H15F3N2O5 — CID 87845796

IUPAC[3-nitro-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate
SMILESCC(=O)OCC1Cc2cccc(NC(=O)C(F)(F)F)c2CC1[N+](=O)[O-]
InChIInChI=1S/C15H15F3N2O5/c1-8(21)25-7-10-5-9-3-2-4-12(19-14(22)15(16,17)18)11(9)6-13(10)20(23)24/h2-4,10,13H,5-7H2,1H3,(H,19,22)
InChIKeyITZHXBCUQOWXES-UHFFFAOYSA-N
MW360.29 g/mol
LogP2.11
Rot. Bonds4

About [3-nitro-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate

[3-nitro-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate (PubChem CID 87845796) has the molecular formula C15H15F3N2O5 and a molecular weight of 360.29 g/mol. Its IUPAC name is [3-nitro-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-nitro-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate
PubChem CID87845796
Molecular FormulaC15H15F3N2O5
Molecular Weight360.29 g/mol
Exact Mass360.09
IUPAC Name[3-nitro-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate
SMILESCC(=O)OCC1Cc2cccc(NC(=O)C(F)(F)F)c2CC1[N+](=O)[O-]
InChIInChI=1S/C15H15F3N2O5/c1-8(21)25-7-10-5-9-3-2-4-12(19-14(22)15(16,17)18)11(9)6-13(10)20(23)24/h2-4,10,13H,5-7H2,1H3,(H,19,22)
InChIKeyITZHXBCUQOWXES-UHFFFAOYSA-N
XLogP2.11
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 52.11
H-Bond Donors ≤ 51
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 [3-nitro-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate?
The IUPAC name of [3-nitro-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate (CID 87845796) is [3-nitro-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate.
What is the SMILES notation for [3-nitro-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate?
The canonical SMILES for [3-nitro-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate is CC(=O)OCC1Cc2cccc(NC(=O)C(F)(F)F)c2CC1[N+](=O)[O-].
What is the InChIKey of [3-nitro-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate?
The InChIKey is ITZHXBCUQOWXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O5/c1-8(21)25-7-10-5-9-3-2-4-12(19-14(22)15(16,17)18)11(9)6-13(10)20(23)24/h2-4,10,13H,5-7H2,1H3,(H,19,22).
What are the key properties of [3-nitro-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate?
[3-nitro-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate has a molecular weight of 360.29 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-5-[(2,2,2-trifluoroacetyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate is sourced from PubChem (CID 87845796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).