tert-butyl N-[2-(2,3,5,6-tetrafluoroanilino)ethyl]carbamate

C13H16F4N2O2 — CID 107644133

IUPACtert-butyl N-[2-(2,3,5,6-tetrafluoroanilino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H16F4N2O2/c1-13(2,3)21-12(20)19-5-4-18-11-9(16)7(14)6-8(15)10(11)17/h6,18H,4-5H2,1-3H3,(H,19,20)
InChIKeyNFGFUTCQMHVTDS-UHFFFAOYSA-N
MW308.28 g/mol
LogP3.18
Rot. Bonds4

About tert-butyl N-[2-(2,3,5,6-tetrafluoroanilino)ethyl]carbamate

tert-butyl N-[2-(2,3,5,6-tetrafluoroanilino)ethyl]carbamate (PubChem CID 107644133) has the molecular formula C13H16F4N2O2 and a molecular weight of 308.28 g/mol. Its IUPAC name is tert-butyl N-[2-(2,3,5,6-tetrafluoroanilino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2,3,5,6-tetrafluoroanilino)ethyl]carbamate
PubChem CID107644133
Molecular FormulaC13H16F4N2O2
Molecular Weight308.28 g/mol
Exact Mass308.11
IUPAC Nametert-butyl N-[2-(2,3,5,6-tetrafluoroanilino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H16F4N2O2/c1-13(2,3)21-12(20)19-5-4-18-11-9(16)7(14)6-8(15)10(11)17/h6,18H,4-5H2,1-3H3,(H,19,20)
InChIKeyNFGFUTCQMHVTDS-UHFFFAOYSA-N
XLogP3.18
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate
CID 115599033
tert-butyl N-[4-(2,3,5,6-tetrafluorophenyl)but-3-enyl]carbamate
CID 170490689
tert-butyl N-[3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]carbamate
CID 169467729
tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate
CID 115868886
(2,3,5,6-tetrafluorophenyl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 22598993
tert-butyl N-[3-[(2,3,4,5-tetrafluorobenzoyl)amino]propyl]carbamate
CID 130257081
tert-butyl N-[2-(2-amino-5-fluoroanilino)ethyl]carbamate
CID 114518011
tert-butyl N-[2-(2-amino-4-chloro-5-fluoroanilino)ethyl]carbamate
CID 114517992
tert-butyl N-[2-[(5-amino-2,4-difluorophenyl)sulfonylamino]ethyl]carbamate
CID 104932750
5-amino-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoic acid
CID 104932905
tert-butyl N-[2-(4-acetamidoanilino)ethyl]carbamate
CID 115628869
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2,3,5,6-tetrafluoroanilino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2,3,5,6-tetrafluoroanilino)ethyl]carbamate (CID 107644133) is tert-butyl N-[2-(2,3,5,6-tetrafluoroanilino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2,3,5,6-tetrafluoroanilino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2,3,5,6-tetrafluoroanilino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1c(F)c(F)cc(F)c1F.
What is the InChIKey of tert-butyl N-[2-(2,3,5,6-tetrafluoroanilino)ethyl]carbamate?
The InChIKey is NFGFUTCQMHVTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4N2O2/c1-13(2,3)21-12(20)19-5-4-18-11-9(16)7(14)6-8(15)10(11)17/h6,18H,4-5H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[2-(2,3,5,6-tetrafluoroanilino)ethyl]carbamate?
tert-butyl N-[2-(2,3,5,6-tetrafluoroanilino)ethyl]carbamate has a molecular weight of 308.28 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2,3,5,6-tetrafluoroanilino)ethyl]carbamate is sourced from PubChem (CID 107644133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).