tert-butyl N-[2-[2-(3,5-difluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]-N-methylcarbamate;ethane

C39H63F3N2O8 — CID 176701510

IUPACtert-butyl N-[2-[2-(3,5-difluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]-N-methylcarbamate;ethane
SMILESCC.CC(C)c1c(F)cc(F)cc1OCCOCCNC(=O)OC(C)(C)C.CC(C)c1ccc(F)cc1OCCOCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30FNO4.C18H27F2NO4.C2H6/c1-14(2)16-8-7-15(20)13-17(16)24-12-11-23-10-9-21(6)18(22)25-19(3,4)5;1-12(2)16-14(20)10-13(19)11-15(16)24-9-8-23-7-6-21-17(22)25-18(3,4)5;1-2/h7-8,13-14H,9-12H2,1-6H3;10-12H,6-9H2,1-5H3,(H,21,22);1-2H3
InChIKeyWDLKPYSYWKYDSH-UHFFFAOYSA-N
MW744.93 g/mol
LogP9.25
Rot. Bonds16

About tert-butyl N-[2-[2-(3,5-difluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]-N-methylcarbamate;ethane

tert-butyl N-[2-[2-(3,5-difluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]-N-methylcarbamate;ethane (PubChem CID 176701510) has the molecular formula C39H63F3N2O8 and a molecular weight of 744.93 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(3,5-difluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]-N-methylcarbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(3,5-difluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]-N-methylcarbamate;ethane
PubChem CID176701510
Molecular FormulaC39H63F3N2O8
Molecular Weight744.93 g/mol
Exact Mass744.45
IUPAC Nametert-butyl N-[2-[2-(3,5-difluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]-N-methylcarbamate;ethane
SMILESCC.CC(C)c1c(F)cc(F)cc1OCCOCCNC(=O)OC(C)(C)C.CC(C)c1ccc(F)cc1OCCOCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30FNO4.C18H27F2NO4.C2H6/c1-14(2)16-8-7-15(20)13-17(16)24-12-11-23-10-9-21(6)18(22)25-19(3,4)5;1-12(2)16-14(20)10-13(19)11-15(16)24-9-8-23-7-6-21-17(22)25-18(3,4)5;1-2/h7-8,13-14H,9-12H2,1-6H3;10-12H,6-9H2,1-5H3,(H,21,22);1-2H3
InChIKeyWDLKPYSYWKYDSH-UHFFFAOYSA-N
XLogP9.25
TPSA104.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.93
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-(3,5-difluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]-N-methylcarbamate;ethane with MolForge

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Related Compounds

tert-butyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;ethane
CID 176700845
3,3-difluoro-N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]cyclobutane-1-carboxamide
CID 176700307
3,3-difluoro-N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]cyclobutane-1-carboxamide;ethane
CID 176701242
5-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]benzoic acid
CID 166174887
tert-butyl N-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]carbamate
CID 59174464
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
tert-butyl N-[2-[2-[1-(tert-butylsulfanylamino)ethyl]-4-fluorophenoxy]ethyl]carbamate
CID 145224630
(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl) N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;molecular hydrogen
CID 176700782
tert-butyl N-[3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate
CID 146196773
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
2-(3,5-difluoro-2-propan-2-ylphenoxy)-N,N-dimethylethanamine
CID 176701818
tert-butyl N-[2,3-dihydroxy-3-(2,4,6-trifluorophenyl)propyl]carbamate
CID 170831934

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(3,5-difluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]-N-methylcarbamate;ethane?
The IUPAC name of tert-butyl N-[2-[2-(3,5-difluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]-N-methylcarbamate;ethane (CID 176701510) is tert-butyl N-[2-[2-(3,5-difluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]-N-methylcarbamate;ethane.
What is the SMILES notation for tert-butyl N-[2-[2-(3,5-difluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]-N-methylcarbamate;ethane?
The canonical SMILES for tert-butyl N-[2-[2-(3,5-difluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]-N-methylcarbamate;ethane is CC.CC(C)c1c(F)cc(F)cc1OCCOCCNC(=O)OC(C)(C)C.CC(C)c1ccc(F)cc1OCCOCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-(3,5-difluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]-N-methylcarbamate;ethane?
The InChIKey is WDLKPYSYWKYDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FNO4.C18H27F2NO4.C2H6/c1-14(2)16-8-7-15(20)13-17(16)24-12-11-23-10-9-21(6)18(22)25-19(3,4)5;1-12(2)16-14(20)10-13(19)11-15(16)24-9-8-23-7-6-21-17(22)25-18(3,4)5;1-2/h7-8,13-14H,9-12H2,1-6H3;10-12H,6-9H2,1-5H3,(H,21,22);1-2H3.
What are the key properties of tert-butyl N-[2-[2-(3,5-difluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]-N-methylcarbamate;ethane?
tert-butyl N-[2-[2-(3,5-difluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]-N-methylcarbamate;ethane has a molecular weight of 744.93 g/mol, XLogP of 9.25, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(3,5-difluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]-N-methylcarbamate;ethane is sourced from PubChem (CID 176701510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).