tert-butyl N-[2-(6-chloropyrimidin-4-yl)-5-(trifluoromethyl)phenyl]carbamate

C16H15ClF3N3O2 — CID 23577237

IUPACtert-butyl N-[2-(6-chloropyrimidin-4-yl)-5-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(Cl)ncn1
InChIInChI=1S/C16H15ClF3N3O2/c1-15(2,3)25-14(24)23-12-6-9(16(18,19)20)4-5-10(12)11-7-13(17)22-8-21-11/h4-8H,1-3H3,(H,23,24)
InChIKeyCHAYMNGJRMWBDB-UHFFFAOYSA-N
MW373.76 g/mol
LogP5.16
Rot. Bonds2

About tert-butyl N-[2-(6-chloropyrimidin-4-yl)-5-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[2-(6-chloropyrimidin-4-yl)-5-(trifluoromethyl)phenyl]carbamate (PubChem CID 23577237) has the molecular formula C16H15ClF3N3O2 and a molecular weight of 373.76 g/mol. Its IUPAC name is tert-butyl N-[2-(6-chloropyrimidin-4-yl)-5-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(6-chloropyrimidin-4-yl)-5-(trifluoromethyl)phenyl]carbamate
PubChem CID23577237
Molecular FormulaC16H15ClF3N3O2
Molecular Weight373.76 g/mol
Exact Mass373.08
IUPAC Nametert-butyl N-[2-(6-chloropyrimidin-4-yl)-5-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(Cl)ncn1
InChIInChI=1S/C16H15ClF3N3O2/c1-15(2,3)25-14(24)23-12-6-9(16(18,19)20)4-5-10(12)11-7-13(17)22-8-21-11/h4-8H,1-3H3,(H,23,24)
InChIKeyCHAYMNGJRMWBDB-UHFFFAOYSA-N
XLogP5.16
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.76
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(6-chloropyrimidin-4-yl)-5-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-(6-chloropyrimidin-4-yl)-5-(trifluoromethyl)phenyl]carbamate (CID 23577237) is tert-butyl N-[2-(6-chloropyrimidin-4-yl)-5-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(6-chloropyrimidin-4-yl)-5-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(6-chloropyrimidin-4-yl)-5-(trifluoromethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(Cl)ncn1.
What is the InChIKey of tert-butyl N-[2-(6-chloropyrimidin-4-yl)-5-(trifluoromethyl)phenyl]carbamate?
The InChIKey is CHAYMNGJRMWBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O2/c1-15(2,3)25-14(24)23-12-6-9(16(18,19)20)4-5-10(12)11-7-13(17)22-8-21-11/h4-8H,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[2-(6-chloropyrimidin-4-yl)-5-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[2-(6-chloropyrimidin-4-yl)-5-(trifluoromethyl)phenyl]carbamate has a molecular weight of 373.76 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(6-chloropyrimidin-4-yl)-5-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 23577237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).