benzyl N-[2-di(propan-2-yloxy)phosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate

C17H22F6NO5P — CID 3073003

IUPACbenzyl N-[2-di(propan-2-yloxy)phosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
SMILESCC(C)OP(=O)(OC(C)C)C(NC(=O)OCc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H22F6NO5P/c1-11(2)28-30(26,29-12(3)4)15(16(18,19)20,17(21,22)23)24-14(25)27-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3,(H,24,25)
InChIKeyMWFVVNXUXMZAHU-UHFFFAOYSA-N
MW465.33 g/mol
LogP5.78
Rot. Bonds8

About benzyl N-[2-di(propan-2-yloxy)phosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate

benzyl N-[2-di(propan-2-yloxy)phosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate (PubChem CID 3073003) has the molecular formula C17H22F6NO5P and a molecular weight of 465.33 g/mol. Its IUPAC name is benzyl N-[2-di(propan-2-yloxy)phosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-di(propan-2-yloxy)phosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
PubChem CID3073003
Molecular FormulaC17H22F6NO5P
Molecular Weight465.33 g/mol
Exact Mass465.11
IUPAC Namebenzyl N-[2-di(propan-2-yloxy)phosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
SMILESCC(C)OP(=O)(OC(C)C)C(NC(=O)OCc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H22F6NO5P/c1-11(2)28-30(26,29-12(3)4)15(16(18,19)20,17(21,22)23)24-14(25)27-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3,(H,24,25)
InChIKeyMWFVVNXUXMZAHU-UHFFFAOYSA-N
XLogP5.78
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.33
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 1-(benzyloxy)-2,2,2-trifluoro-1-(trifluoromethyl)ethylcarbamate
CID 383591
Carbamic acid, (1-(diethoxyphosphinyl)-2,2,2-trifluoro-1-(trifluoromethyl)ethyl)-, phenylmethyl ester
CID 3073002
Carbamic acid, (1-(diphenylphosphinyl)-2,2,2-trifluoro-1-(trifluoromethyl)ethyl)-, phenylmethyl ester
CID 3073004
benzyl N-[1-[butoxy(propylamino)phosphoryl]ethyl]carbamate
CID 44574862
Diethyl {1-[(benzyloxycarbonyl)amino]-2,2,2-trifluoroethyl}phosphonate
CID 11100706
Benzyl (1-(dimethoxyphosphoryl)ethyl)carbamate
CID 12934329
Diethy l[1-[(phenylmethoxy)carbonylamino]-2-methylpropyl]phosphonate
CID 12934334
benzyl N-[(1R)-1-dimethoxyphosphorylethyl]carbamate
CID 101044851
Propan-2-Yl Hydrogen (S)-[(1r)-1-{[(Benzyloxy)carbonyl]amino}ethyl]phosphonate
CID 57149554
benzyl (NZ)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate
CID 11176057
(1-Benzyloxycarbonylimino-2,2,2-trifluoro-ethyl)-phosphonic acid diethyl ester
CID 85425072
benzyl N-(2-diethoxyphosphoryl-1,1,1-trifluorobut-3-yn-2-yl)carbamate
CID 101543292

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-di(propan-2-yloxy)phosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate?
The IUPAC name of benzyl N-[2-di(propan-2-yloxy)phosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate (CID 3073003) is benzyl N-[2-di(propan-2-yloxy)phosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[2-di(propan-2-yloxy)phosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[2-di(propan-2-yloxy)phosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate is CC(C)OP(=O)(OC(C)C)C(NC(=O)OCc1ccccc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of benzyl N-[2-di(propan-2-yloxy)phosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate?
The InChIKey is MWFVVNXUXMZAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F6NO5P/c1-11(2)28-30(26,29-12(3)4)15(16(18,19)20,17(21,22)23)24-14(25)27-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3,(H,24,25).
What are the key properties of benzyl N-[2-di(propan-2-yloxy)phosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate?
benzyl N-[2-di(propan-2-yloxy)phosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate has a molecular weight of 465.33 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-di(propan-2-yloxy)phosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate is sourced from PubChem (CID 3073003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).