(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;ethane;iodomethane;2-methylpropane

C20H25ClF4INO — CID 143473683

IUPAC(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;ethane;iodomethane;2-methylpropane
SMILESCC.CC(C)C.CI.O=C(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C13H6ClF4NO.C4H10.C2H6.CH3I/c14-9-1-2-11(19-6-9)12(20)7-3-8(13(16,17)18)5-10(15)4-7;1-4(2)3;2*1-2/h1-6H;4H,1-3H3;1-2H3;1H3
InChIKeyIOOZLKLSDGQSPB-UHFFFAOYSA-N
MW533.78 g/mol
LogP7.86
Rot. Bonds2

About (5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;ethane;iodomethane;2-methylpropane

(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;ethane;iodomethane;2-methylpropane (PubChem CID 143473683) has the molecular formula C20H25ClF4INO and a molecular weight of 533.78 g/mol. Its IUPAC name is (5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;ethane;iodomethane;2-methylpropane.

Molecular Properties

Compound Name(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;ethane;iodomethane;2-methylpropane
PubChem CID143473683
Molecular FormulaC20H25ClF4INO
Molecular Weight533.78 g/mol
Exact Mass533.06
IUPAC Name(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;ethane;iodomethane;2-methylpropane
SMILESCC.CC(C)C.CI.O=C(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C13H6ClF4NO.C4H10.C2H6.CH3I/c14-9-1-2-11(19-6-9)12(20)7-3-8(13(16,17)18)5-10(15)4-7;1-4(2)3;2*1-2/h1-6H;4H,1-3H3;1-2H3;1H3
InChIKeyIOOZLKLSDGQSPB-UHFFFAOYSA-N
XLogP7.86
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.78
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;ethane;iodomethane;2-methylpropane?
The IUPAC name of (5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;ethane;iodomethane;2-methylpropane (CID 143473683) is (5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;ethane;iodomethane;2-methylpropane.
What is the SMILES notation for (5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;ethane;iodomethane;2-methylpropane?
The canonical SMILES for (5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;ethane;iodomethane;2-methylpropane is CC.CC(C)C.CI.O=C(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of (5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;ethane;iodomethane;2-methylpropane?
The InChIKey is IOOZLKLSDGQSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF4NO.C4H10.C2H6.CH3I/c14-9-1-2-11(19-6-9)12(20)7-3-8(13(16,17)18)5-10(15)4-7;1-4(2)3;2*1-2/h1-6H;4H,1-3H3;1-2H3;1H3.
What are the key properties of (5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;ethane;iodomethane;2-methylpropane?
(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;ethane;iodomethane;2-methylpropane has a molecular weight of 533.78 g/mol, XLogP of 7.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;ethane;iodomethane;2-methylpropane is sourced from PubChem (CID 143473683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).