2,2-difluoropropyl 2-[6-[(2,2-dimethylbutanoylamino)methyl]naphthalen-2-yl]oxyacetate

C22H27F2NO4 — CID 71233047

IUPAC2,2-difluoropropyl 2-[6-[(2,2-dimethylbutanoylamino)methyl]naphthalen-2-yl]oxyacetate
SMILESCCC(C)(C)C(=O)NCc1ccc2cc(OCC(=O)OCC(C)(F)F)ccc2c1
InChIInChI=1S/C22H27F2NO4/c1-5-21(2,3)20(27)25-12-15-6-7-17-11-18(9-8-16(17)10-15)28-13-19(26)29-14-22(4,23)24/h6-11H,5,12-14H2,1-4H3,(H,25,27)
InChIKeyHDFKMRGVEKOANY-UHFFFAOYSA-N
MW407.46 g/mol
LogP4.47
Rot. Bonds9

About 2,2-difluoropropyl 2-[6-[(2,2-dimethylbutanoylamino)methyl]naphthalen-2-yl]oxyacetate

2,2-difluoropropyl 2-[6-[(2,2-dimethylbutanoylamino)methyl]naphthalen-2-yl]oxyacetate (PubChem CID 71233047) has the molecular formula C22H27F2NO4 and a molecular weight of 407.46 g/mol. Its IUPAC name is 2,2-difluoropropyl 2-[6-[(2,2-dimethylbutanoylamino)methyl]naphthalen-2-yl]oxyacetate.

Molecular Properties

Compound Name2,2-difluoropropyl 2-[6-[(2,2-dimethylbutanoylamino)methyl]naphthalen-2-yl]oxyacetate
PubChem CID71233047
Molecular FormulaC22H27F2NO4
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC Name2,2-difluoropropyl 2-[6-[(2,2-dimethylbutanoylamino)methyl]naphthalen-2-yl]oxyacetate
SMILESCCC(C)(C)C(=O)NCc1ccc2cc(OCC(=O)OCC(C)(F)F)ccc2c1
InChIInChI=1S/C22H27F2NO4/c1-5-21(2,3)20(27)25-12-15-6-7-17-11-18(9-8-16(17)10-15)28-13-19(26)29-14-22(4,23)24/h6-11H,5,12-14H2,1-4H3,(H,25,27)
InChIKeyHDFKMRGVEKOANY-UHFFFAOYSA-N
XLogP4.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]naphthalen-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxyacetate;2,2,2-trifluoroethyl 2-[6-(2,2-dimethylbutanoylamino)naphthalen-2-yl]oxyacetate
CID 159137567
[4-[2-(2,2-difluoroethoxy)-2-oxoethoxy]-3,5-dimethylphenyl] 2,2-dimethylbutanoate;[6-[2-(2,2-difluoroethoxy)-2-oxoethoxy]naphthalen-2-yl] 2,2-dimethylbutanoate;bis([6-[2-(2,2-difluoroethoxy)-2-oxoethoxy]naphthalen-2-yl]methyl 2,2-dimethylbutanoate);[4-[2-(2,2-difluoroethoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorophenyl] 2,2-dimethylbutanoate;2,2-difluoroethyl 2-[6-[(2,2-dimethylbutanoylamino)methyl]naphthalen-2-yl]oxyacetate;2,2-difluoroethyl 2-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxyacetate;2,2-difluoroethyl 2-[6-(2,2-dimethylbutanoylamino)naphthalen-2-yl]oxyacetate;[4-[2-(2,2-difluoropropoxy)-2-oxoethoxy]-3-methoxyphenyl] 2,2-dimethylbutanoate;methane
CID 160902847
[6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl]methyl 4,4-dimethylpentanoate
CID 89078929
[6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl] 4,4-dimethyl-2-propan-2-ylhexanoate
CID 89164647
N-[(3-amino-4-methoxyphenyl)methyl]-2,2-dimethylbutanamide
CID 62678934
ethyl 2-[6-(cyanomethyl)naphthalen-2-yl]oxyacetate
CID 170886250
ethyl 2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]acetate
CID 15429168
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 7853982
3-amino-N-[(3-ethoxyphenyl)methyl]-2,2-dimethylpropanamide
CID 81489935
[2-(benzylamino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 2365439
2-[6-(acetamidomethyl)naphthalen-2-yl]oxy-N-(2-hydroxyethyl)acetamide
CID 54108187
ethyl 2-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenoxy]acetate
CID 139985258

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl 2-[6-[(2,2-dimethylbutanoylamino)methyl]naphthalen-2-yl]oxyacetate?
The IUPAC name of 2,2-difluoropropyl 2-[6-[(2,2-dimethylbutanoylamino)methyl]naphthalen-2-yl]oxyacetate (CID 71233047) is 2,2-difluoropropyl 2-[6-[(2,2-dimethylbutanoylamino)methyl]naphthalen-2-yl]oxyacetate.
What is the SMILES notation for 2,2-difluoropropyl 2-[6-[(2,2-dimethylbutanoylamino)methyl]naphthalen-2-yl]oxyacetate?
The canonical SMILES for 2,2-difluoropropyl 2-[6-[(2,2-dimethylbutanoylamino)methyl]naphthalen-2-yl]oxyacetate is CCC(C)(C)C(=O)NCc1ccc2cc(OCC(=O)OCC(C)(F)F)ccc2c1.
What is the InChIKey of 2,2-difluoropropyl 2-[6-[(2,2-dimethylbutanoylamino)methyl]naphthalen-2-yl]oxyacetate?
The InChIKey is HDFKMRGVEKOANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2NO4/c1-5-21(2,3)20(27)25-12-15-6-7-17-11-18(9-8-16(17)10-15)28-13-19(26)29-14-22(4,23)24/h6-11H,5,12-14H2,1-4H3,(H,25,27).
What are the key properties of 2,2-difluoropropyl 2-[6-[(2,2-dimethylbutanoylamino)methyl]naphthalen-2-yl]oxyacetate?
2,2-difluoropropyl 2-[6-[(2,2-dimethylbutanoylamino)methyl]naphthalen-2-yl]oxyacetate has a molecular weight of 407.46 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl 2-[6-[(2,2-dimethylbutanoylamino)methyl]naphthalen-2-yl]oxyacetate is sourced from PubChem (CID 71233047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).