tert-butyl 2-[3-amino-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate

C16H17F3N2O2 — CID 58902477

IUPACtert-butyl 2-[3-amino-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1-c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N2O2/c1-15(2,3)23-14(22)21-6-4-5-13(21)10-7-11(16(17,18)19)9-12(20)8-10/h4-9H,20H2,1-3H3
InChIKeyXHKRKJUGEWPXMR-UHFFFAOYSA-N
MW326.32 g/mol
LogP4.54
Rot. Bonds1

About tert-butyl 2-[3-amino-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate

tert-butyl 2-[3-amino-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate (PubChem CID 58902477) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is tert-butyl 2-[3-amino-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-amino-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate
PubChem CID58902477
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Nametert-butyl 2-[3-amino-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1-c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N2O2/c1-15(2,3)23-14(22)21-6-4-5-13(21)10-7-11(16(17,18)19)9-12(20)8-10/h4-9H,20H2,1-3H3
InChIKeyXHKRKJUGEWPXMR-UHFFFAOYSA-N
XLogP4.54
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-amino-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-amino-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate (CID 58902477) is tert-butyl 2-[3-amino-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-amino-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-amino-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cccc1-c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-[3-amino-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate?
The InChIKey is XHKRKJUGEWPXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-15(2,3)23-14(22)21-6-4-5-13(21)10-7-11(16(17,18)19)9-12(20)8-10/h4-9H,20H2,1-3H3.
What are the key properties of tert-butyl 2-[3-amino-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate?
tert-butyl 2-[3-amino-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate has a molecular weight of 326.32 g/mol, XLogP of 4.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-amino-5-(trifluoromethyl)phenyl]pyrrole-1-carboxylate is sourced from PubChem (CID 58902477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).