(Z)-N-tert-butyl-2-dimethoxyphosphoryl-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-hydroxyprop-2-enamide

C12H18F6NO6P — CID 23628881

IUPAC(Z)-N-tert-butyl-2-dimethoxyphosphoryl-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-hydroxyprop-2-enamide
SMILESCOP(=O)(OC)/C(C(=O)NC(C)(C)C)=C(/O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H18F6NO6P/c1-10(2,3)19-7(20)6(26(22,23-4)24-5)8(21)25-9(11(13,14)15)12(16,17)18/h9,21H,1-5H3,(H,19,20)/b8-6-
InChIKeyZLTFOVKONNPEAR-VURMDHGXSA-N
MW417.24 g/mol
LogP3.62
Rot. Bonds6

About (Z)-N-tert-butyl-2-dimethoxyphosphoryl-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-hydroxyprop-2-enamide

(Z)-N-tert-butyl-2-dimethoxyphosphoryl-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-hydroxyprop-2-enamide (PubChem CID 23628881) has the molecular formula C12H18F6NO6P and a molecular weight of 417.24 g/mol. Its IUPAC name is (Z)-N-tert-butyl-2-dimethoxyphosphoryl-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-tert-butyl-2-dimethoxyphosphoryl-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-hydroxyprop-2-enamide
PubChem CID23628881
Molecular FormulaC12H18F6NO6P
Molecular Weight417.24 g/mol
Exact Mass417.08
IUPAC Name(Z)-N-tert-butyl-2-dimethoxyphosphoryl-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-hydroxyprop-2-enamide
SMILESCOP(=O)(OC)/C(C(=O)NC(C)(C)C)=C(/O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H18F6NO6P/c1-10(2,3)19-7(20)6(26(22,23-4)24-5)8(21)25-9(11(13,14)15)12(16,17)18/h9,21H,1-5H3,(H,19,20)/b8-6-
InChIKeyZLTFOVKONNPEAR-VURMDHGXSA-N
XLogP3.62
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.24
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-dimethoxyphosphoryl-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-hydroxy-N-phenylprop-2-enamide
CID 23628806
2-(tert-butylamino)-2-oxoacetic acid
CID 5187990
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) carbonate
CID 10959380
1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-3-hydroxy-3-methoxy-2-[(4-methylphenyl)carbamoyl]prop-2-enoate
CID 11143860
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,3-bis(trimethylsilyl)butanedioate
CID 85253467
1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-ethylhexanoate
CID 125478870
2,2,3,3-tetrafluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutanoic acid
CID 155383254
1,1,1,3,3,3-hexafluoropropan-2-yl 2-hexyldecanoate
CID 146607097
3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(2,2,2-trifluoroethyl) propanedioate
CID 11013103
1-tert-butyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea
CID 15438822
1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate
CID 162592800
1,1,1,3,3,3-hexafluoropropan-2-yl N-amino-N-methylcarbamate
CID 174657461

Frequently Asked Questions

What is the IUPAC name of (Z)-N-tert-butyl-2-dimethoxyphosphoryl-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-hydroxyprop-2-enamide?
The IUPAC name of (Z)-N-tert-butyl-2-dimethoxyphosphoryl-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-hydroxyprop-2-enamide (CID 23628881) is (Z)-N-tert-butyl-2-dimethoxyphosphoryl-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-hydroxyprop-2-enamide.
What is the SMILES notation for (Z)-N-tert-butyl-2-dimethoxyphosphoryl-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-hydroxyprop-2-enamide?
The canonical SMILES for (Z)-N-tert-butyl-2-dimethoxyphosphoryl-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-hydroxyprop-2-enamide is COP(=O)(OC)/C(C(=O)NC(C)(C)C)=C(/O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (Z)-N-tert-butyl-2-dimethoxyphosphoryl-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-hydroxyprop-2-enamide?
The InChIKey is ZLTFOVKONNPEAR-VURMDHGXSA-N. The full InChI is InChI=1S/C12H18F6NO6P/c1-10(2,3)19-7(20)6(26(22,23-4)24-5)8(21)25-9(11(13,14)15)12(16,17)18/h9,21H,1-5H3,(H,19,20)/b8-6-.
What are the key properties of (Z)-N-tert-butyl-2-dimethoxyphosphoryl-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-hydroxyprop-2-enamide?
(Z)-N-tert-butyl-2-dimethoxyphosphoryl-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-hydroxyprop-2-enamide has a molecular weight of 417.24 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-tert-butyl-2-dimethoxyphosphoryl-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-hydroxyprop-2-enamide is sourced from PubChem (CID 23628881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).