2-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]-2-(2-methylbut-3-en-2-yl)propanedinitrile

C19H19F6N2O3P — CID 71612785

IUPAC2-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]-2-(2-methylbut-3-en-2-yl)propanedinitrile
SMILESC=CC(C)(C)C(C#N)(C#N)C(c1ccccc1)P(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C19H19F6N2O3P/c1-4-16(2,3)17(10-26,11-27)15(14-8-6-5-7-9-14)31(28,29-12-18(20,21)22)30-13-19(23,24)25/h4-9,15H,1,12-13H2,2-3H3
InChIKeyBZBWRSBIKHEKOJ-UHFFFAOYSA-N
MW468.33 g/mol
LogP6.32
Rot. Bonds9

About 2-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]-2-(2-methylbut-3-en-2-yl)propanedinitrile

2-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]-2-(2-methylbut-3-en-2-yl)propanedinitrile (PubChem CID 71612785) has the molecular formula C19H19F6N2O3P and a molecular weight of 468.33 g/mol. Its IUPAC name is 2-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]-2-(2-methylbut-3-en-2-yl)propanedinitrile.

Molecular Properties

Compound Name2-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]-2-(2-methylbut-3-en-2-yl)propanedinitrile
PubChem CID71612785
Molecular FormulaC19H19F6N2O3P
Molecular Weight468.33 g/mol
Exact Mass468.10
IUPAC Name2-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]-2-(2-methylbut-3-en-2-yl)propanedinitrile
SMILESC=CC(C)(C)C(C#N)(C#N)C(c1ccccc1)P(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C19H19F6N2O3P/c1-4-16(2,3)17(10-26,11-27)15(14-8-6-5-7-9-14)31(28,29-12-18(20,21)22)30-13-19(23,24)25/h4-9,15H,1,12-13H2,2-3H3
InChIKeyBZBWRSBIKHEKOJ-UHFFFAOYSA-N
XLogP6.32
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.33
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(S)-bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethanol
CID 102473558
2-[dimethoxyphosphoryl(phenyl)methyl]-2-prop-2-enylpropanedinitrile
CID 71615369
N-[ethenyl(2,2,2-trifluoroethoxy)phosphoryl]aniline
CID 134318906
phenyl(2,2,2-trifluoroethoxy)phosphinic acid
CID 118440971
[butyl(2,2,2-trifluoroethoxy)phosphoryl]benzene
CID 66796378
2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile
CID 15446190
(2R)-2-phenyl-2-(2,2,2-trifluoroethoxy)acetic acid;hydrochloride
CID 66764263
2,2,2-trifluoroethyl (2S)-2-phenylpropanoate
CID 100921742
2-(1-phenylethyl)-2-prop-2-enylpropanedinitrile
CID 24973753
(2,2,2-trifluoro-1-phenylethyl)phosphonic acid
CID 66612434
[2,2,2-trifluoro-1-[2,2,2-trifluoroethyl-(2,2,2-trifluoro-1-phenylethoxy)phosphoryl]oxyethyl]benzene
CID 91500438
[(1R)-2,2,3,3,4,4,4-heptafluoro-1-phenylbutyl]-methylphosphinic acid
CID 7104501

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]-2-(2-methylbut-3-en-2-yl)propanedinitrile?
The IUPAC name of 2-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]-2-(2-methylbut-3-en-2-yl)propanedinitrile (CID 71612785) is 2-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]-2-(2-methylbut-3-en-2-yl)propanedinitrile.
What is the SMILES notation for 2-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]-2-(2-methylbut-3-en-2-yl)propanedinitrile?
The canonical SMILES for 2-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]-2-(2-methylbut-3-en-2-yl)propanedinitrile is C=CC(C)(C)C(C#N)(C#N)C(c1ccccc1)P(=O)(OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of 2-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]-2-(2-methylbut-3-en-2-yl)propanedinitrile?
The InChIKey is BZBWRSBIKHEKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F6N2O3P/c1-4-16(2,3)17(10-26,11-27)15(14-8-6-5-7-9-14)31(28,29-12-18(20,21)22)30-13-19(23,24)25/h4-9,15H,1,12-13H2,2-3H3.
What are the key properties of 2-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]-2-(2-methylbut-3-en-2-yl)propanedinitrile?
2-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]-2-(2-methylbut-3-en-2-yl)propanedinitrile has a molecular weight of 468.33 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2,2,2-trifluoroethoxy)phosphoryl-phenylmethyl]-2-(2-methylbut-3-en-2-yl)propanedinitrile is sourced from PubChem (CID 71612785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).