(4-amino-2-chlorophenyl) 5-tert-butyl-6-(trifluoromethyl)pyrazine-2-carboxylate

C16H15ClF3N3O2 — CID 67809480

IUPAC(4-amino-2-chlorophenyl) 5-tert-butyl-6-(trifluoromethyl)pyrazine-2-carboxylate
SMILESCC(C)(C)c1ncc(C(=O)Oc2ccc(N)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C16H15ClF3N3O2/c1-15(2,3)12-13(16(18,19)20)23-10(7-22-12)14(24)25-11-5-4-8(21)6-9(11)17/h4-7H,21H2,1-3H3
InChIKeyBJCQRAWTHNBAAP-UHFFFAOYSA-N
MW373.76 g/mol
LogP4.25
Rot. Bonds2

About (4-amino-2-chlorophenyl) 5-tert-butyl-6-(trifluoromethyl)pyrazine-2-carboxylate

(4-amino-2-chlorophenyl) 5-tert-butyl-6-(trifluoromethyl)pyrazine-2-carboxylate (PubChem CID 67809480) has the molecular formula C16H15ClF3N3O2 and a molecular weight of 373.76 g/mol. Its IUPAC name is (4-amino-2-chlorophenyl) 5-tert-butyl-6-(trifluoromethyl)pyrazine-2-carboxylate.

Molecular Properties

Compound Name(4-amino-2-chlorophenyl) 5-tert-butyl-6-(trifluoromethyl)pyrazine-2-carboxylate
PubChem CID67809480
Molecular FormulaC16H15ClF3N3O2
Molecular Weight373.76 g/mol
Exact Mass373.08
IUPAC Name(4-amino-2-chlorophenyl) 5-tert-butyl-6-(trifluoromethyl)pyrazine-2-carboxylate
SMILESCC(C)(C)c1ncc(C(=O)Oc2ccc(N)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C16H15ClF3N3O2/c1-15(2,3)12-13(16(18,19)20)23-10(7-22-12)14(24)25-11-5-4-8(21)6-9(11)17/h4-7H,21H2,1-3H3
InChIKeyBJCQRAWTHNBAAP-UHFFFAOYSA-N
XLogP4.25
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.76
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-amino-2-chlorophenyl) 5-tert-butyl-6-(trifluoromethyl)pyrazine-2-carboxylate?
The IUPAC name of (4-amino-2-chlorophenyl) 5-tert-butyl-6-(trifluoromethyl)pyrazine-2-carboxylate (CID 67809480) is (4-amino-2-chlorophenyl) 5-tert-butyl-6-(trifluoromethyl)pyrazine-2-carboxylate.
What is the SMILES notation for (4-amino-2-chlorophenyl) 5-tert-butyl-6-(trifluoromethyl)pyrazine-2-carboxylate?
The canonical SMILES for (4-amino-2-chlorophenyl) 5-tert-butyl-6-(trifluoromethyl)pyrazine-2-carboxylate is CC(C)(C)c1ncc(C(=O)Oc2ccc(N)cc2Cl)nc1C(F)(F)F.
What is the InChIKey of (4-amino-2-chlorophenyl) 5-tert-butyl-6-(trifluoromethyl)pyrazine-2-carboxylate?
The InChIKey is BJCQRAWTHNBAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O2/c1-15(2,3)12-13(16(18,19)20)23-10(7-22-12)14(24)25-11-5-4-8(21)6-9(11)17/h4-7H,21H2,1-3H3.
What are the key properties of (4-amino-2-chlorophenyl) 5-tert-butyl-6-(trifluoromethyl)pyrazine-2-carboxylate?
(4-amino-2-chlorophenyl) 5-tert-butyl-6-(trifluoromethyl)pyrazine-2-carboxylate has a molecular weight of 373.76 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-chlorophenyl) 5-tert-butyl-6-(trifluoromethyl)pyrazine-2-carboxylate is sourced from PubChem (CID 67809480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).