2-[(2-methylpropan-2-yl)oxy-(1,2,2-trifluoroethoxy)phosphoryl]oxyethyl carbamate

C9H17F3NO6P — CID 175589405

IUPAC2-[(2-methylpropan-2-yl)oxy-(1,2,2-trifluoroethoxy)phosphoryl]oxyethyl carbamate
SMILESCC(C)(C)OP(=O)(OCCOC(N)=O)OC(F)C(F)F
InChIInChI=1S/C9H17F3NO6P/c1-9(2,3)19-20(15,18-7(12)6(10)11)17-5-4-16-8(13)14/h6-7H,4-5H2,1-3H3,(H2,13,14)
InChIKeyLBVUWGVWVXMYRZ-UHFFFAOYSA-N
MW323.20 g/mol
LogP2.60
Rot. Bonds8

About 2-[(2-methylpropan-2-yl)oxy-(1,2,2-trifluoroethoxy)phosphoryl]oxyethyl carbamate

2-[(2-methylpropan-2-yl)oxy-(1,2,2-trifluoroethoxy)phosphoryl]oxyethyl carbamate (PubChem CID 175589405) has the molecular formula C9H17F3NO6P and a molecular weight of 323.20 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy-(1,2,2-trifluoroethoxy)phosphoryl]oxyethyl carbamate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy-(1,2,2-trifluoroethoxy)phosphoryl]oxyethyl carbamate
PubChem CID175589405
Molecular FormulaC9H17F3NO6P
Molecular Weight323.20 g/mol
Exact Mass323.07
IUPAC Name2-[(2-methylpropan-2-yl)oxy-(1,2,2-trifluoroethoxy)phosphoryl]oxyethyl carbamate
SMILESCC(C)(C)OP(=O)(OCCOC(N)=O)OC(F)C(F)F
InChIInChI=1S/C9H17F3NO6P/c1-9(2,3)19-20(15,18-7(12)6(10)11)17-5-4-16-8(13)14/h6-7H,4-5H2,1-3H3,(H2,13,14)
InChIKeyLBVUWGVWVXMYRZ-UHFFFAOYSA-N
XLogP2.60
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-ethoxyethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxypentanoate
CID 157328267
[(2-methylpropan-2-yl)oxy-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate
CID 122697879
2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]ethyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 122429871
2-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]ethylamino]ethyl ditert-butyl phosphate
CID 88578447
bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-butoxyacetate
CID 168835459
(2-methylpropan-2-yl)oxymethyl carbamate
CID 122482739
tert-butyl 2-[hydroxy-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]phosphoryl]oxyethyl hydrogen phosphate
CID 157111782
[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl acetate
CID 159230701
bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-methyl-2-(methylamino)propanoate
CID 168835460
2-[ethoxy-[2-[ethoxy-[2-(2-hydroxypropanoyloxy)ethoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-hydroxypropanoate
CID 118098442
ditert-butyl 1-chloropropyl phosphate
CID 140959745
tert-butyl 2-[2-[2-[2-[2-[2-[hydroxy(2-hydroxyethoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen phosphate
CID 165033493

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy-(1,2,2-trifluoroethoxy)phosphoryl]oxyethyl carbamate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy-(1,2,2-trifluoroethoxy)phosphoryl]oxyethyl carbamate (CID 175589405) is 2-[(2-methylpropan-2-yl)oxy-(1,2,2-trifluoroethoxy)phosphoryl]oxyethyl carbamate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy-(1,2,2-trifluoroethoxy)phosphoryl]oxyethyl carbamate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy-(1,2,2-trifluoroethoxy)phosphoryl]oxyethyl carbamate is CC(C)(C)OP(=O)(OCCOC(N)=O)OC(F)C(F)F.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy-(1,2,2-trifluoroethoxy)phosphoryl]oxyethyl carbamate?
The InChIKey is LBVUWGVWVXMYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3NO6P/c1-9(2,3)19-20(15,18-7(12)6(10)11)17-5-4-16-8(13)14/h6-7H,4-5H2,1-3H3,(H2,13,14).
What are the key properties of 2-[(2-methylpropan-2-yl)oxy-(1,2,2-trifluoroethoxy)phosphoryl]oxyethyl carbamate?
2-[(2-methylpropan-2-yl)oxy-(1,2,2-trifluoroethoxy)phosphoryl]oxyethyl carbamate has a molecular weight of 323.20 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy-(1,2,2-trifluoroethoxy)phosphoryl]oxyethyl carbamate is sourced from PubChem (CID 175589405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).