2-chloro-5-(trifluoromethyl)pyridine;1-(3-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone

C20H12ClF7N2O — CID 161474043

IUPAC2-chloro-5-(trifluoromethyl)pyridine;1-(3-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESFC(F)(F)c1ccc(Cl)nc1.O=C(Cc1ccc(C(F)(F)F)cn1)c1cccc(F)c1
InChIInChI=1S/C14H9F4NO.C6H3ClF3N/c15-11-3-1-2-9(6-11)13(20)7-12-5-4-10(8-19-12)14(16,17)18;7-5-2-1-4(3-11-5)6(8,9)10/h1-6,8H,7H2;1-3H
InChIKeyWDMAEHGXAFVUCU-UHFFFAOYSA-N
MW464.77 g/mol
LogP6.42
Rot. Bonds3

About 2-chloro-5-(trifluoromethyl)pyridine;1-(3-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone

2-chloro-5-(trifluoromethyl)pyridine;1-(3-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 161474043) has the molecular formula C20H12ClF7N2O and a molecular weight of 464.77 g/mol. Its IUPAC name is 2-chloro-5-(trifluoromethyl)pyridine;1-(3-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-chloro-5-(trifluoromethyl)pyridine;1-(3-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID161474043
Molecular FormulaC20H12ClF7N2O
Molecular Weight464.77 g/mol
Exact Mass464.05
IUPAC Name2-chloro-5-(trifluoromethyl)pyridine;1-(3-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESFC(F)(F)c1ccc(Cl)nc1.O=C(Cc1ccc(C(F)(F)F)cn1)c1cccc(F)c1
InChIInChI=1S/C14H9F4NO.C6H3ClF3N/c15-11-3-1-2-9(6-11)13(20)7-12-5-4-10(8-19-12)14(16,17)18;7-5-2-1-4(3-11-5)6(8,9)10/h1-6,8H,7H2;1-3H
InChIKeyWDMAEHGXAFVUCU-UHFFFAOYSA-N
XLogP6.42
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.77
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 11158353
Befiradol
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MR-20492
CID 9819080
Aminopyridine N-oxide, 41
CID 24745787
Aminopyridine N-oxide, 42
CID 24745950
Aminopyridine N-oxide, 43
CID 24745952
(3-Chloro-4-fluorophenyl)-[4-[[(5-chloro-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 10024776
1-Phenyl-2-(2-pyridinyl)ethanone
CID 74179
2-(4-Chlorobenzoyl)pyridine
CID 80594
(Z)-6-(4-chlorophenyl)-7-(pyridin-3-ylmethylene)-6,7-dihydroindolizin-8(5H)-one
CID 10019821

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(trifluoromethyl)pyridine;1-(3-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 2-chloro-5-(trifluoromethyl)pyridine;1-(3-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone (CID 161474043) is 2-chloro-5-(trifluoromethyl)pyridine;1-(3-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-chloro-5-(trifluoromethyl)pyridine;1-(3-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 2-chloro-5-(trifluoromethyl)pyridine;1-(3-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone is FC(F)(F)c1ccc(Cl)nc1.O=C(Cc1ccc(C(F)(F)F)cn1)c1cccc(F)c1.
What is the InChIKey of 2-chloro-5-(trifluoromethyl)pyridine;1-(3-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is WDMAEHGXAFVUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4NO.C6H3ClF3N/c15-11-3-1-2-9(6-11)13(20)7-12-5-4-10(8-19-12)14(16,17)18;7-5-2-1-4(3-11-5)6(8,9)10/h1-6,8H,7H2;1-3H.
What are the key properties of 2-chloro-5-(trifluoromethyl)pyridine;1-(3-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone?
2-chloro-5-(trifluoromethyl)pyridine;1-(3-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 464.77 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(trifluoromethyl)pyridine;1-(3-fluorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 161474043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).