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

C8H4ClF3N2O3 — CID 87253698

IUPAC[6-chloro-3-(2,2,2-trifluoroacetyl)-2-pyridinyl]carbamic acid
SMILESO=C(O)Nc1nc(Cl)ccc1C(=O)C(F)(F)F
InChIInChI=1S/C8H4ClF3N2O3/c9-4-2-1-3(5(15)8(10,11)12)6(13-4)14-7(16)17/h1-2H,(H,13,14)(H,16,17)
InChIKeyKXSGZPAIOQUVSX-UHFFFAOYSA-N
MW268.58 g/mol
LogP2.57
Rot. Bonds2

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

[6-chloro-3-(2,2,2-trifluoroacetyl)-2-pyridinyl]carbamic acid (PubChem CID 87253698) has the molecular formula C8H4ClF3N2O3 and a molecular weight of 268.58 g/mol. Its IUPAC name is [6-chloro-3-(2,2,2-trifluoroacetyl)-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[6-chloro-3-(2,2,2-trifluoroacetyl)-2-pyridinyl]carbamic acid
PubChem CID87253698
Molecular FormulaC8H4ClF3N2O3
Molecular Weight268.58 g/mol
Exact Mass267.99
IUPAC Name[6-chloro-3-(2,2,2-trifluoroacetyl)-2-pyridinyl]carbamic acid
SMILESO=C(O)Nc1nc(Cl)ccc1C(=O)C(F)(F)F
InChIInChI=1S/C8H4ClF3N2O3/c9-4-2-1-3(5(15)8(10,11)12)6(13-4)14-7(16)17/h1-2H,(H,13,14)(H,16,17)
InChIKeyKXSGZPAIOQUVSX-UHFFFAOYSA-N
XLogP2.57
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.58
LogP ≤ 52.57
H-Bond Donors ≤ 52
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 [6-chloro-3-(2,2,2-trifluoroacetyl)-2-pyridinyl]carbamic acid?
The IUPAC name of [6-chloro-3-(2,2,2-trifluoroacetyl)-2-pyridinyl]carbamic acid (CID 87253698) is [6-chloro-3-(2,2,2-trifluoroacetyl)-2-pyridinyl]carbamic acid.
What is the SMILES notation for [6-chloro-3-(2,2,2-trifluoroacetyl)-2-pyridinyl]carbamic acid?
The canonical SMILES for [6-chloro-3-(2,2,2-trifluoroacetyl)-2-pyridinyl]carbamic acid is O=C(O)Nc1nc(Cl)ccc1C(=O)C(F)(F)F.
What is the InChIKey of [6-chloro-3-(2,2,2-trifluoroacetyl)-2-pyridinyl]carbamic acid?
The InChIKey is KXSGZPAIOQUVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3N2O3/c9-4-2-1-3(5(15)8(10,11)12)6(13-4)14-7(16)17/h1-2H,(H,13,14)(H,16,17).
What are the key properties of [6-chloro-3-(2,2,2-trifluoroacetyl)-2-pyridinyl]carbamic acid?
[6-chloro-3-(2,2,2-trifluoroacetyl)-2-pyridinyl]carbamic acid has a molecular weight of 268.58 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-(2,2,2-trifluoroacetyl)-2-pyridinyl]carbamic acid is sourced from PubChem (CID 87253698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).