tert-butyl N-[2-[4-isocyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethyl]carbamate

C17H19F6N3O2 — CID 58668744

IUPACtert-butyl N-[2-[4-isocyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethyl]carbamate
SMILES[C-]#[N+]c1ccc(N(CCNC(=O)OC(C)(C)C)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C17H19F6N3O2/c1-15(2,3)28-14(27)25-7-8-26(10-16(18,19)20)11-5-6-13(24-4)12(9-11)17(21,22)23/h5-6,9H,7-8,10H2,1-3H3,(H,25,27)
InChIKeyMWCAVOROONFIGZ-UHFFFAOYSA-N
MW411.35 g/mol
LogP5.15
Rot. Bonds5

About tert-butyl N-[2-[4-isocyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethyl]carbamate

tert-butyl N-[2-[4-isocyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethyl]carbamate (PubChem CID 58668744) has the molecular formula C17H19F6N3O2 and a molecular weight of 411.35 g/mol. Its IUPAC name is tert-butyl N-[2-[4-isocyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-isocyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethyl]carbamate
PubChem CID58668744
Molecular FormulaC17H19F6N3O2
Molecular Weight411.35 g/mol
Exact Mass411.14
IUPAC Nametert-butyl N-[2-[4-isocyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethyl]carbamate
SMILES[C-]#[N+]c1ccc(N(CCNC(=O)OC(C)(C)C)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C17H19F6N3O2/c1-15(2,3)28-14(27)25-7-8-26(10-16(18,19)20)11-5-6-13(24-4)12(9-11)17(21,22)23/h5-6,9H,7-8,10H2,1-3H3,(H,25,27)
InChIKeyMWCAVOROONFIGZ-UHFFFAOYSA-N
XLogP5.15
TPSA45.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.35
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-isocyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-isocyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethyl]carbamate (CID 58668744) is tert-butyl N-[2-[4-isocyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-isocyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-isocyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethyl]carbamate is [C-]#[N+]c1ccc(N(CCNC(=O)OC(C)(C)C)CC(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[4-isocyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethyl]carbamate?
The InChIKey is MWCAVOROONFIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F6N3O2/c1-15(2,3)28-14(27)25-7-8-26(10-16(18,19)20)11-5-6-13(24-4)12(9-11)17(21,22)23/h5-6,9H,7-8,10H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl N-[2-[4-isocyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethyl]carbamate?
tert-butyl N-[2-[4-isocyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethyl]carbamate has a molecular weight of 411.35 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-isocyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethyl]carbamate is sourced from PubChem (CID 58668744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).