tert-butyl-[2-(4-tert-butyl-3,5-difluorophenoxy)ethyl]carbamic acid

C17H25F2NO3 — CID 123855093

IUPACtert-butyl-[2-(4-tert-butyl-3,5-difluorophenoxy)ethyl]carbamic acid
SMILESCC(C)(C)c1c(F)cc(OCCN(C(=O)O)C(C)(C)C)cc1F
InChIInChI=1S/C17H25F2NO3/c1-16(2,3)14-12(18)9-11(10-13(14)19)23-8-7-20(15(21)22)17(4,5)6/h9-10H,7-8H2,1-6H3,(H,21,22)
InChIKeyMKKPLEOONPSDJA-UHFFFAOYSA-N
MW329.39 g/mol
LogP4.42
Rot. Bonds4

About tert-butyl-[2-(4-tert-butyl-3,5-difluorophenoxy)ethyl]carbamic acid

tert-butyl-[2-(4-tert-butyl-3,5-difluorophenoxy)ethyl]carbamic acid (PubChem CID 123855093) has the molecular formula C17H25F2NO3 and a molecular weight of 329.39 g/mol. Its IUPAC name is tert-butyl-[2-(4-tert-butyl-3,5-difluorophenoxy)ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-(4-tert-butyl-3,5-difluorophenoxy)ethyl]carbamic acid
PubChem CID123855093
Molecular FormulaC17H25F2NO3
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Nametert-butyl-[2-(4-tert-butyl-3,5-difluorophenoxy)ethyl]carbamic acid
SMILESCC(C)(C)c1c(F)cc(OCCN(C(=O)O)C(C)(C)C)cc1F
InChIInChI=1S/C17H25F2NO3/c1-16(2,3)14-12(18)9-11(10-13(14)19)23-8-7-20(15(21)22)17(4,5)6/h9-10H,7-8H2,1-6H3,(H,21,22)
InChIKeyMKKPLEOONPSDJA-UHFFFAOYSA-N
XLogP4.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(4-tert-butyl-3,5-difluorophenoxy)ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-(4-tert-butyl-3,5-difluorophenoxy)ethyl]carbamic acid (CID 123855093) is tert-butyl-[2-(4-tert-butyl-3,5-difluorophenoxy)ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-(4-tert-butyl-3,5-difluorophenoxy)ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-(4-tert-butyl-3,5-difluorophenoxy)ethyl]carbamic acid is CC(C)(C)c1c(F)cc(OCCN(C(=O)O)C(C)(C)C)cc1F.
What is the InChIKey of tert-butyl-[2-(4-tert-butyl-3,5-difluorophenoxy)ethyl]carbamic acid?
The InChIKey is MKKPLEOONPSDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2NO3/c1-16(2,3)14-12(18)9-11(10-13(14)19)23-8-7-20(15(21)22)17(4,5)6/h9-10H,7-8H2,1-6H3,(H,21,22).
What are the key properties of tert-butyl-[2-(4-tert-butyl-3,5-difluorophenoxy)ethyl]carbamic acid?
tert-butyl-[2-(4-tert-butyl-3,5-difluorophenoxy)ethyl]carbamic acid has a molecular weight of 329.39 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-(4-tert-butyl-3,5-difluorophenoxy)ethyl]carbamic acid is sourced from PubChem (CID 123855093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).