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

C21H19F6NO4 — CID 59458426

IUPACtert-butyl N-[[2-fluoro-5-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(C(=O)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
InChIInChI=1S/C21H19F6NO4/c1-20(2,3)32-19(30)28-10-13-6-11(4-5-16(13)23)17(29)12-7-14(22)9-15(8-12)31-21(26,27)18(24)25/h4-9,18H,10H2,1-3H3,(H,28,30)
InChIKeyRADVRSRYIMKSMD-UHFFFAOYSA-N
MW463.37 g/mol
LogP5.46
Rot. Bonds7

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

tert-butyl N-[[2-fluoro-5-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzoyl]phenyl]methyl]carbamate (PubChem CID 59458426) has the molecular formula C21H19F6NO4 and a molecular weight of 463.37 g/mol. Its IUPAC name is tert-butyl N-[[2-fluoro-5-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-fluoro-5-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzoyl]phenyl]methyl]carbamate
PubChem CID59458426
Molecular FormulaC21H19F6NO4
Molecular Weight463.37 g/mol
Exact Mass463.12
IUPAC Nametert-butyl N-[[2-fluoro-5-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(C(=O)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
InChIInChI=1S/C21H19F6NO4/c1-20(2,3)32-19(30)28-10-13-6-11(4-5-16(13)23)17(29)12-7-14(22)9-15(8-12)31-21(26,27)18(24)25/h4-9,18H,10H2,1-3H3,(H,28,30)
InChIKeyRADVRSRYIMKSMD-UHFFFAOYSA-N
XLogP5.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.37
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-fluoro-5-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-fluoro-5-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzoyl]phenyl]methyl]carbamate (CID 59458426) is tert-butyl N-[[2-fluoro-5-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-fluoro-5-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-fluoro-5-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzoyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(C(=O)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F.
What is the InChIKey of tert-butyl N-[[2-fluoro-5-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzoyl]phenyl]methyl]carbamate?
The InChIKey is RADVRSRYIMKSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6NO4/c1-20(2,3)32-19(30)28-10-13-6-11(4-5-16(13)23)17(29)12-7-14(22)9-15(8-12)31-21(26,27)18(24)25/h4-9,18H,10H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl N-[[2-fluoro-5-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzoyl]phenyl]methyl]carbamate?
tert-butyl N-[[2-fluoro-5-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzoyl]phenyl]methyl]carbamate has a molecular weight of 463.37 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-fluoro-5-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 59458426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).