CID 10950859

C16H20F6FeNO3P- — CID 10950859

IUPAC—
SMILESCC(C)(C)OC(=O)NOc1ccccc1.F[P-](F)(F)(F)(F)F.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C11H15NO3.C5H5.F6P.Fe/c1-11(2,3)14-10(13)12-15-9-7-5-4-6-8-9;1-2-4-5-3-1;1-7(2,3,4,5)6;/h4-8H,1-3H3,(H,12,13);1-5H;;/q;;-1;
InChIKeyBJOSTWMYEYJDRG-UHFFFAOYSA-N
MW475.15 g/mol
LogP6.91
Rot. Bonds2

About CID 10950859

CID 10950859 (PubChem CID 10950859) has the molecular formula C16H20F6FeNO3P- and a molecular weight of 475.15 g/mol.

Molecular Properties

Compound NameCID 10950859
PubChem CID10950859
Molecular FormulaC16H20F6FeNO3P-
Molecular Weight475.15 g/mol
Exact Mass475.04
IUPAC Name—
SMILESCC(C)(C)OC(=O)NOc1ccccc1.F[P-](F)(F)(F)(F)F.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C11H15NO3.C5H5.F6P.Fe/c1-11(2,3)14-10(13)12-15-9-7-5-4-6-8-9;1-2-4-5-3-1;1-7(2,3,4,5)6;/h4-8H,1-3H3,(H,12,13);1-5H;;/q;;-1;
InChIKeyBJOSTWMYEYJDRG-UHFFFAOYSA-N
XLogP6.91
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.15
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-methylphenoxy)carbamate
CID 10104993
tert-butyl N-(phenoxyamino)carbamate
CID 22887615
2,2-dimethyl-N-phenoxypropanamide
CID 20584483
2,2,2-trifluoro-N-phenoxyacetamide
CID 86124440
tert-butyl N-(2-hydroxy-3-phenoxypropoxy)carbamate
CID 10880575
tert-butyl N-diphenylphosphoryloxycarbamate
CID 139070667
[(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462736
phenol;N-phenoxyacetamide
CID 174815044
tert-butyl N-(anilinomethyl)carbamate
CID 87555144
[(3S)-2,4-dimethyl-3-phenoxypentan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121466032
tert-butyl N-(N-benzyl-4-methoxyanilino)carbamate
CID 122213269
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
CID 118862902

Frequently Asked Questions

What is the IUPAC name of CID 10950859?
The IUPAC name of CID 10950859 (CID 10950859) is not available.
What is the SMILES notation for CID 10950859?
The canonical SMILES for CID 10950859 is CC(C)(C)OC(=O)NOc1ccccc1.F[P-](F)(F)(F)(F)F.[CH]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of CID 10950859?
The InChIKey is BJOSTWMYEYJDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3.C5H5.F6P.Fe/c1-11(2,3)14-10(13)12-15-9-7-5-4-6-8-9;1-2-4-5-3-1;1-7(2,3,4,5)6;/h4-8H,1-3H3,(H,12,13);1-5H;;/q;;-1;.
What are the key properties of CID 10950859?
CID 10950859 has a molecular weight of 475.15 g/mol, XLogP of 6.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10950859 is sourced from PubChem (CID 10950859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).