1-(3-chloro-4-pyridinyl)-2-[2-hydroxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]ethanone

C16H12ClF4NO2 — CID 58148116

IUPAC1-(3-chloro-4-pyridinyl)-2-[2-hydroxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]ethanone
SMILESCC(F)(c1ccc(O)c(CC(=O)c2ccncc2Cl)c1)C(F)(F)F
InChIInChI=1S/C16H12ClF4NO2/c1-15(18,16(19,20)21)10-2-3-13(23)9(6-10)7-14(24)11-4-5-22-8-12(11)17/h2-6,8,23H,7H2,1H3
InChIKeyQVEVQXOAUMPGEE-UHFFFAOYSA-N
MW361.72 g/mol
LogP4.61
Rot. Bonds4

About 1-(3-chloro-4-pyridinyl)-2-[2-hydroxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]ethanone

1-(3-chloro-4-pyridinyl)-2-[2-hydroxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]ethanone (PubChem CID 58148116) has the molecular formula C16H12ClF4NO2 and a molecular weight of 361.72 g/mol. Its IUPAC name is 1-(3-chloro-4-pyridinyl)-2-[2-hydroxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-pyridinyl)-2-[2-hydroxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]ethanone
PubChem CID58148116
Molecular FormulaC16H12ClF4NO2
Molecular Weight361.72 g/mol
Exact Mass361.05
IUPAC Name1-(3-chloro-4-pyridinyl)-2-[2-hydroxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]ethanone
SMILESCC(F)(c1ccc(O)c(CC(=O)c2ccncc2Cl)c1)C(F)(F)F
InChIInChI=1S/C16H12ClF4NO2/c1-15(18,16(19,20)21)10-2-3-13(23)9(6-10)7-14(24)11-4-5-22-8-12(11)17/h2-6,8,23H,7H2,1H3
InChIKeyQVEVQXOAUMPGEE-UHFFFAOYSA-N
XLogP4.61
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.72
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-pyridinyl)-2-[2-hydroxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]ethanone?
The IUPAC name of 1-(3-chloro-4-pyridinyl)-2-[2-hydroxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]ethanone (CID 58148116) is 1-(3-chloro-4-pyridinyl)-2-[2-hydroxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-(3-chloro-4-pyridinyl)-2-[2-hydroxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]ethanone?
The canonical SMILES for 1-(3-chloro-4-pyridinyl)-2-[2-hydroxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]ethanone is CC(F)(c1ccc(O)c(CC(=O)c2ccncc2Cl)c1)C(F)(F)F.
What is the InChIKey of 1-(3-chloro-4-pyridinyl)-2-[2-hydroxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]ethanone?
The InChIKey is QVEVQXOAUMPGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF4NO2/c1-15(18,16(19,20)21)10-2-3-13(23)9(6-10)7-14(24)11-4-5-22-8-12(11)17/h2-6,8,23H,7H2,1H3.
What are the key properties of 1-(3-chloro-4-pyridinyl)-2-[2-hydroxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]ethanone?
1-(3-chloro-4-pyridinyl)-2-[2-hydroxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]ethanone has a molecular weight of 361.72 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-pyridinyl)-2-[2-hydroxy-5-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]ethanone is sourced from PubChem (CID 58148116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).