5-chloro-3-(2-fluoro-4-hydroxy-5-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one

C11H4ClF4N3O4 — CID 19438639

IUPAC5-chloro-3-(2-fluoro-4-hydroxy-5-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1c(Cl)c(C(F)(F)F)ncn1-c1cc([N+](=O)[O-])c(O)cc1F
InChIInChI=1S/C11H4ClF4N3O4/c12-8-9(11(14,15)16)17-3-18(10(8)21)5-2-6(19(22)23)7(20)1-4(5)13/h1-3,20H
InChIKeyBDSRXSDDJRTOOA-UHFFFAOYSA-N
MW353.62 g/mol
LogP2.66
Rot. Bonds2

About 5-chloro-3-(2-fluoro-4-hydroxy-5-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one

5-chloro-3-(2-fluoro-4-hydroxy-5-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 19438639) has the molecular formula C11H4ClF4N3O4 and a molecular weight of 353.62 g/mol. Its IUPAC name is 5-chloro-3-(2-fluoro-4-hydroxy-5-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-3-(2-fluoro-4-hydroxy-5-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID19438639
Molecular FormulaC11H4ClF4N3O4
Molecular Weight353.62 g/mol
Exact Mass352.98
IUPAC Name5-chloro-3-(2-fluoro-4-hydroxy-5-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1c(Cl)c(C(F)(F)F)ncn1-c1cc([N+](=O)[O-])c(O)cc1F
InChIInChI=1S/C11H4ClF4N3O4/c12-8-9(11(14,15)16)17-3-18(10(8)21)5-2-6(19(22)23)7(20)1-4(5)13/h1-3,20H
InChIKeyBDSRXSDDJRTOOA-UHFFFAOYSA-N
XLogP2.66
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.62
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2-fluoro-4-hydroxy-5-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-chloro-3-(2-fluoro-4-hydroxy-5-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one (CID 19438639) is 5-chloro-3-(2-fluoro-4-hydroxy-5-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-chloro-3-(2-fluoro-4-hydroxy-5-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-chloro-3-(2-fluoro-4-hydroxy-5-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one is O=c1c(Cl)c(C(F)(F)F)ncn1-c1cc([N+](=O)[O-])c(O)cc1F.
What is the InChIKey of 5-chloro-3-(2-fluoro-4-hydroxy-5-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is BDSRXSDDJRTOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4ClF4N3O4/c12-8-9(11(14,15)16)17-3-18(10(8)21)5-2-6(19(22)23)7(20)1-4(5)13/h1-3,20H.
What are the key properties of 5-chloro-3-(2-fluoro-4-hydroxy-5-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one?
5-chloro-3-(2-fluoro-4-hydroxy-5-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 353.62 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2-fluoro-4-hydroxy-5-nitrophenyl)-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 19438639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).