butyl 2-[5-(diethoxyphosphorylmethylamino)-4-nitro-2-(trifluoromethyl)phenoxy]acetate

C18H26F3N2O8P — CID 54265902

IUPACbutyl 2-[5-(diethoxyphosphorylmethylamino)-4-nitro-2-(trifluoromethyl)phenoxy]acetate
SMILESCCCCOC(=O)COc1cc(NCP(=O)(OCC)OCC)c([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C18H26F3N2O8P/c1-4-7-8-28-17(24)11-29-16-10-14(22-12-32(27,30-5-2)31-6-3)15(23(25)26)9-13(16)18(19,20)21/h9-10,22H,4-8,11-12H2,1-3H3
InChIKeyRGSZREIVKCSCAP-UHFFFAOYSA-N
MW486.38 g/mol
LogP4.97
Rot. Bonds14

About butyl 2-[5-(diethoxyphosphorylmethylamino)-4-nitro-2-(trifluoromethyl)phenoxy]acetate

butyl 2-[5-(diethoxyphosphorylmethylamino)-4-nitro-2-(trifluoromethyl)phenoxy]acetate (PubChem CID 54265902) has the molecular formula C18H26F3N2O8P and a molecular weight of 486.38 g/mol. Its IUPAC name is butyl 2-[5-(diethoxyphosphorylmethylamino)-4-nitro-2-(trifluoromethyl)phenoxy]acetate.

Molecular Properties

Compound Namebutyl 2-[5-(diethoxyphosphorylmethylamino)-4-nitro-2-(trifluoromethyl)phenoxy]acetate
PubChem CID54265902
Molecular FormulaC18H26F3N2O8P
Molecular Weight486.38 g/mol
Exact Mass486.14
IUPAC Namebutyl 2-[5-(diethoxyphosphorylmethylamino)-4-nitro-2-(trifluoromethyl)phenoxy]acetate
SMILESCCCCOC(=O)COc1cc(NCP(=O)(OCC)OCC)c([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C18H26F3N2O8P/c1-4-7-8-28-17(24)11-29-16-10-14(22-12-32(27,30-5-2)31-6-3)15(23(25)26)9-13(16)18(19,20)21/h9-10,22H,4-8,11-12H2,1-3H3
InChIKeyRGSZREIVKCSCAP-UHFFFAOYSA-N
XLogP4.97
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(diethoxyphosphorylmethyl)-2-nitro-5-phenylmethoxy-4-(trifluoromethyl)aniline
CID 54390541
5-ethoxy-N-ethyl-2-nitro-4-(trifluoromethyl)aniline
CID 154134318
N-heptan-2-yl-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide
CID 60586269
tert-butyl decanoate;5-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 158099083
ethyl 4-(2-butoxy-2-oxoethoxy)-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 56520701
1-ethoxy-4-nitro-5-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 171003917
butyl 2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetate
CID 60626235
tert-butyl 4-acetamido-2-butoxy-5-nitrobenzoate
CID 155680052
N-(5-ethoxy-2,4-dinitrophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide
CID 14577516
N-(methylcarbamoyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide
CID 48923966
butyl 2-(2-ethoxyphenoxy)acetate
CID 54941442
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067

Frequently Asked Questions

What is the IUPAC name of butyl 2-[5-(diethoxyphosphorylmethylamino)-4-nitro-2-(trifluoromethyl)phenoxy]acetate?
The IUPAC name of butyl 2-[5-(diethoxyphosphorylmethylamino)-4-nitro-2-(trifluoromethyl)phenoxy]acetate (CID 54265902) is butyl 2-[5-(diethoxyphosphorylmethylamino)-4-nitro-2-(trifluoromethyl)phenoxy]acetate.
What is the SMILES notation for butyl 2-[5-(diethoxyphosphorylmethylamino)-4-nitro-2-(trifluoromethyl)phenoxy]acetate?
The canonical SMILES for butyl 2-[5-(diethoxyphosphorylmethylamino)-4-nitro-2-(trifluoromethyl)phenoxy]acetate is CCCCOC(=O)COc1cc(NCP(=O)(OCC)OCC)c([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of butyl 2-[5-(diethoxyphosphorylmethylamino)-4-nitro-2-(trifluoromethyl)phenoxy]acetate?
The InChIKey is RGSZREIVKCSCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N2O8P/c1-4-7-8-28-17(24)11-29-16-10-14(22-12-32(27,30-5-2)31-6-3)15(23(25)26)9-13(16)18(19,20)21/h9-10,22H,4-8,11-12H2,1-3H3.
What are the key properties of butyl 2-[5-(diethoxyphosphorylmethylamino)-4-nitro-2-(trifluoromethyl)phenoxy]acetate?
butyl 2-[5-(diethoxyphosphorylmethylamino)-4-nitro-2-(trifluoromethyl)phenoxy]acetate has a molecular weight of 486.38 g/mol, XLogP of 4.97, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[5-(diethoxyphosphorylmethylamino)-4-nitro-2-(trifluoromethyl)phenoxy]acetate is sourced from PubChem (CID 54265902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).