tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-4,4,4-trifluorobutyl]-N-methylcarbamate

C17H19ClF4N2O3 — CID 91612117

IUPACtert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-4,4,4-trifluorobutyl]-N-methylcarbamate
SMILESCN(CCC(Oc1cc(Cl)c(F)cc1C#N)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C17H19ClF4N2O3/c1-16(2,3)27-15(25)24(4)6-5-14(17(20,21)22)26-13-8-11(18)12(19)7-10(13)9-23/h7-8,14H,5-6H2,1-4H3
InChIKeyFEIWHYUPJLIYPS-UHFFFAOYSA-N
MW410.80 g/mol
LogP4.92
Rot. Bonds5

About tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-4,4,4-trifluorobutyl]-N-methylcarbamate

tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-4,4,4-trifluorobutyl]-N-methylcarbamate (PubChem CID 91612117) has the molecular formula C17H19ClF4N2O3 and a molecular weight of 410.80 g/mol. Its IUPAC name is tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-4,4,4-trifluorobutyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-4,4,4-trifluorobutyl]-N-methylcarbamate
PubChem CID91612117
Molecular FormulaC17H19ClF4N2O3
Molecular Weight410.80 g/mol
Exact Mass410.10
IUPAC Nametert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-4,4,4-trifluorobutyl]-N-methylcarbamate
SMILESCN(CCC(Oc1cc(Cl)c(F)cc1C#N)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C17H19ClF4N2O3/c1-16(2,3)27-15(25)24(4)6-5-14(17(20,21)22)26-13-8-11(18)12(19)7-10(13)9-23/h7-8,14H,5-6H2,1-4H3
InChIKeyFEIWHYUPJLIYPS-UHFFFAOYSA-N
XLogP4.92
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.80
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-4,4,4-trifluorobutyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-4,4,4-trifluorobutyl]-N-methylcarbamate (CID 91612117) is tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-4,4,4-trifluorobutyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-4,4,4-trifluorobutyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-4,4,4-trifluorobutyl]-N-methylcarbamate is CN(CCC(Oc1cc(Cl)c(F)cc1C#N)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-4,4,4-trifluorobutyl]-N-methylcarbamate?
The InChIKey is FEIWHYUPJLIYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF4N2O3/c1-16(2,3)27-15(25)24(4)6-5-14(17(20,21)22)26-13-8-11(18)12(19)7-10(13)9-23/h7-8,14H,5-6H2,1-4H3.
What are the key properties of tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-4,4,4-trifluorobutyl]-N-methylcarbamate?
tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-4,4,4-trifluorobutyl]-N-methylcarbamate has a molecular weight of 410.80 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-chloro-2-cyano-4-fluorophenoxy)-4,4,4-trifluorobutyl]-N-methylcarbamate is sourced from PubChem (CID 91612117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).