ethyl N-(4-diethoxyphosphoryloxy-5,5,5-trifluoropentan-2-yl)carbamate

C12H23F3NO6P — CID 25108204

IUPACethyl N-(4-diethoxyphosphoryloxy-5,5,5-trifluoropentan-2-yl)carbamate
SMILESCCOC(=O)NC(C)CC(OP(=O)(OCC)OCC)C(F)(F)F
InChIInChI=1S/C12H23F3NO6P/c1-5-19-11(17)16-9(4)8-10(12(13,14)15)22-23(18,20-6-2)21-7-3/h9-10H,5-8H2,1-4H3,(H,16,17)
InChIKeyLTHWSTNSHMSPFR-UHFFFAOYSA-N
MW365.29 g/mol
LogP3.64
Rot. Bonds10

About ethyl N-(4-diethoxyphosphoryloxy-5,5,5-trifluoropentan-2-yl)carbamate

ethyl N-(4-diethoxyphosphoryloxy-5,5,5-trifluoropentan-2-yl)carbamate (PubChem CID 25108204) has the molecular formula C12H23F3NO6P and a molecular weight of 365.29 g/mol. Its IUPAC name is ethyl N-(4-diethoxyphosphoryloxy-5,5,5-trifluoropentan-2-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(4-diethoxyphosphoryloxy-5,5,5-trifluoropentan-2-yl)carbamate
PubChem CID25108204
Molecular FormulaC12H23F3NO6P
Molecular Weight365.29 g/mol
Exact Mass365.12
IUPAC Nameethyl N-(4-diethoxyphosphoryloxy-5,5,5-trifluoropentan-2-yl)carbamate
SMILESCCOC(=O)NC(C)CC(OP(=O)(OCC)OCC)C(F)(F)F
InChIInChI=1S/C12H23F3NO6P/c1-5-19-11(17)16-9(4)8-10(12(13,14)15)22-23(18,20-6-2)21-7-3/h9-10H,5-8H2,1-4H3,(H,16,17)
InChIKeyLTHWSTNSHMSPFR-UHFFFAOYSA-N
XLogP3.64
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(4-dimethoxyphosphoryloxy-5,5,5-trifluoropentan-2-yl)carbamate
CID 25108208
ethyl N-(1-bromopropan-2-yl)carbamate
CID 174248965
ethyl N-[4-(ethoxycarbonylamino)pentan-2-yl]-N-methylcarbamate
CID 142322380
ethyl N-(1-diethoxyphosphoryl-2,2,3,3,4,4,5,5-octafluoropentyl)carbamate
CID 15194576
(1-diethoxyphosphoryl-2,2,2-trifluoroethyl) diethyl phosphate
CID 13026280
ethyl N-(6-methylheptan-2-yl)carbamate
CID 60652004
methyl (3R)-3-(ethoxycarbonylamino)butanoate
CID 102236477
[(2S)-2-(ethoxycarbonylamino)propyl] acetate
CID 131844256
ethyl N-propan-2-ylcarbamate;hydrochloride
CID 23364233
ethyl N-pent-4-en-2-ylcarbamate
CID 112691558
ethyl (2R)-2-[ethoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate
CID 11864422
ethyl 2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate
CID 610019

Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-diethoxyphosphoryloxy-5,5,5-trifluoropentan-2-yl)carbamate?
The IUPAC name of ethyl N-(4-diethoxyphosphoryloxy-5,5,5-trifluoropentan-2-yl)carbamate (CID 25108204) is ethyl N-(4-diethoxyphosphoryloxy-5,5,5-trifluoropentan-2-yl)carbamate.
What is the SMILES notation for ethyl N-(4-diethoxyphosphoryloxy-5,5,5-trifluoropentan-2-yl)carbamate?
The canonical SMILES for ethyl N-(4-diethoxyphosphoryloxy-5,5,5-trifluoropentan-2-yl)carbamate is CCOC(=O)NC(C)CC(OP(=O)(OCC)OCC)C(F)(F)F.
What is the InChIKey of ethyl N-(4-diethoxyphosphoryloxy-5,5,5-trifluoropentan-2-yl)carbamate?
The InChIKey is LTHWSTNSHMSPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3NO6P/c1-5-19-11(17)16-9(4)8-10(12(13,14)15)22-23(18,20-6-2)21-7-3/h9-10H,5-8H2,1-4H3,(H,16,17).
What are the key properties of ethyl N-(4-diethoxyphosphoryloxy-5,5,5-trifluoropentan-2-yl)carbamate?
ethyl N-(4-diethoxyphosphoryloxy-5,5,5-trifluoropentan-2-yl)carbamate has a molecular weight of 365.29 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-diethoxyphosphoryloxy-5,5,5-trifluoropentan-2-yl)carbamate is sourced from PubChem (CID 25108204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).