tert-butyl N-fluoro-N-[[3-[[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-hydroxymethyl]phenyl]methyl]carbamate

C21H21F6NO4 — CID 87152267

IUPACtert-butyl N-fluoro-N-[[3-[[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-hydroxymethyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(F)Cc1cccc(C(O)c2cc(F)cc(OC(F)(F)C(F)F)c2)c1
InChIInChI=1S/C21H21F6NO4/c1-20(2,3)32-19(30)28(27)11-12-5-4-6-13(7-12)17(29)14-8-15(22)10-16(9-14)31-21(25,26)18(23)24/h4-10,17-18,29H,11H2,1-3H3
InChIKeyKGPPZRNPKQAPMR-UHFFFAOYSA-N
MW465.39 g/mol
LogP5.77
Rot. Bonds7

About tert-butyl N-fluoro-N-[[3-[[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-hydroxymethyl]phenyl]methyl]carbamate

tert-butyl N-fluoro-N-[[3-[[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-hydroxymethyl]phenyl]methyl]carbamate (PubChem CID 87152267) has the molecular formula C21H21F6NO4 and a molecular weight of 465.39 g/mol. Its IUPAC name is tert-butyl N-fluoro-N-[[3-[[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-hydroxymethyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-fluoro-N-[[3-[[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-hydroxymethyl]phenyl]methyl]carbamate
PubChem CID87152267
Molecular FormulaC21H21F6NO4
Molecular Weight465.39 g/mol
Exact Mass465.14
IUPAC Nametert-butyl N-fluoro-N-[[3-[[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-hydroxymethyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(F)Cc1cccc(C(O)c2cc(F)cc(OC(F)(F)C(F)F)c2)c1
InChIInChI=1S/C21H21F6NO4/c1-20(2,3)32-19(30)28(27)11-12-5-4-6-13(7-12)17(29)14-8-15(22)10-16(9-14)31-21(25,26)18(23)24/h4-10,17-18,29H,11H2,1-3H3
InChIKeyKGPPZRNPKQAPMR-UHFFFAOYSA-N
XLogP5.77
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.39
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-fluoro-N-[[3-[[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-hydroxymethyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-fluoro-N-[[3-[[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-hydroxymethyl]phenyl]methyl]carbamate (CID 87152267) is tert-butyl N-fluoro-N-[[3-[[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-hydroxymethyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-fluoro-N-[[3-[[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-hydroxymethyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-fluoro-N-[[3-[[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-hydroxymethyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(F)Cc1cccc(C(O)c2cc(F)cc(OC(F)(F)C(F)F)c2)c1.
What is the InChIKey of tert-butyl N-fluoro-N-[[3-[[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-hydroxymethyl]phenyl]methyl]carbamate?
The InChIKey is KGPPZRNPKQAPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6NO4/c1-20(2,3)32-19(30)28(27)11-12-5-4-6-13(7-12)17(29)14-8-15(22)10-16(9-14)31-21(25,26)18(23)24/h4-10,17-18,29H,11H2,1-3H3.
What are the key properties of tert-butyl N-fluoro-N-[[3-[[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-hydroxymethyl]phenyl]methyl]carbamate?
tert-butyl N-fluoro-N-[[3-[[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-hydroxymethyl]phenyl]methyl]carbamate has a molecular weight of 465.39 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-fluoro-N-[[3-[[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-hydroxymethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 87152267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).