tert-butyl-[6-chloro-3-(2,2,2-trifluoroacetyl)-2-pyridinyl]carbamic acid

C12H12ClF3N2O3 — CID 86654407

IUPACtert-butyl-[6-chloro-3-(2,2,2-trifluoroacetyl)-2-pyridinyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1nc(Cl)ccc1C(=O)C(F)(F)F
InChIInChI=1S/C12H12ClF3N2O3/c1-11(2,3)18(10(20)21)9-6(4-5-7(13)17-9)8(19)12(14,15)16/h4-5H,1-3H3,(H,20,21)
InChIKeyOVFZUWIFSCYWDG-UHFFFAOYSA-N
MW324.69 g/mol
LogP3.76
Rot. Bonds2

About tert-butyl-[6-chloro-3-(2,2,2-trifluoroacetyl)-2-pyridinyl]carbamic acid

tert-butyl-[6-chloro-3-(2,2,2-trifluoroacetyl)-2-pyridinyl]carbamic acid (PubChem CID 86654407) has the molecular formula C12H12ClF3N2O3 and a molecular weight of 324.69 g/mol. Its IUPAC name is tert-butyl-[6-chloro-3-(2,2,2-trifluoroacetyl)-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[6-chloro-3-(2,2,2-trifluoroacetyl)-2-pyridinyl]carbamic acid
PubChem CID86654407
Molecular FormulaC12H12ClF3N2O3
Molecular Weight324.69 g/mol
Exact Mass324.05
IUPAC Nametert-butyl-[6-chloro-3-(2,2,2-trifluoroacetyl)-2-pyridinyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1nc(Cl)ccc1C(=O)C(F)(F)F
InChIInChI=1S/C12H12ClF3N2O3/c1-11(2,3)18(10(20)21)9-6(4-5-7(13)17-9)8(19)12(14,15)16/h4-5H,1-3H3,(H,20,21)
InChIKeyOVFZUWIFSCYWDG-UHFFFAOYSA-N
XLogP3.76
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.69
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[6-chloro-3-(2,2,2-trifluoroacetyl)-2-pyridinyl]carbamic acid?
The IUPAC name of tert-butyl-[6-chloro-3-(2,2,2-trifluoroacetyl)-2-pyridinyl]carbamic acid (CID 86654407) is tert-butyl-[6-chloro-3-(2,2,2-trifluoroacetyl)-2-pyridinyl]carbamic acid.
What is the SMILES notation for tert-butyl-[6-chloro-3-(2,2,2-trifluoroacetyl)-2-pyridinyl]carbamic acid?
The canonical SMILES for tert-butyl-[6-chloro-3-(2,2,2-trifluoroacetyl)-2-pyridinyl]carbamic acid is CC(C)(C)N(C(=O)O)c1nc(Cl)ccc1C(=O)C(F)(F)F.
What is the InChIKey of tert-butyl-[6-chloro-3-(2,2,2-trifluoroacetyl)-2-pyridinyl]carbamic acid?
The InChIKey is OVFZUWIFSCYWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O3/c1-11(2,3)18(10(20)21)9-6(4-5-7(13)17-9)8(19)12(14,15)16/h4-5H,1-3H3,(H,20,21).
What are the key properties of tert-butyl-[6-chloro-3-(2,2,2-trifluoroacetyl)-2-pyridinyl]carbamic acid?
tert-butyl-[6-chloro-3-(2,2,2-trifluoroacetyl)-2-pyridinyl]carbamic acid has a molecular weight of 324.69 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[6-chloro-3-(2,2,2-trifluoroacetyl)-2-pyridinyl]carbamic acid is sourced from PubChem (CID 86654407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).