6,6,6-trifluoro-1-phenyl-4-pyridin-4-ylhexan-1-one

C17H16F3NO — CID 164670139

IUPAC6,6,6-trifluoro-1-phenyl-4-pyridin-4-ylhexan-1-one
SMILESO=C(CCC(CC(F)(F)F)c1ccncc1)c1ccccc1
InChIInChI=1S/C17H16F3NO/c18-17(19,20)12-15(13-8-10-21-11-9-13)6-7-16(22)14-4-2-1-3-5-14/h1-5,8-11,15H,6-7,12H2
InChIKeyLMPXIYFDPYLOJY-UHFFFAOYSA-N
MW307.31 g/mol
LogP4.78
Rot. Bonds6

About 6,6,6-trifluoro-1-phenyl-4-pyridin-4-ylhexan-1-one

6,6,6-trifluoro-1-phenyl-4-pyridin-4-ylhexan-1-one (PubChem CID 164670139) has the molecular formula C17H16F3NO and a molecular weight of 307.31 g/mol. Its IUPAC name is 6,6,6-trifluoro-1-phenyl-4-pyridin-4-ylhexan-1-one.

Molecular Properties

Compound Name6,6,6-trifluoro-1-phenyl-4-pyridin-4-ylhexan-1-one
PubChem CID164670139
Molecular FormulaC17H16F3NO
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name6,6,6-trifluoro-1-phenyl-4-pyridin-4-ylhexan-1-one
SMILESO=C(CCC(CC(F)(F)F)c1ccncc1)c1ccccc1
InChIInChI=1S/C17H16F3NO/c18-17(19,20)12-15(13-8-10-21-11-9-13)6-7-16(22)14-4-2-1-3-5-14/h1-5,8-11,15H,6-7,12H2
InChIKeyLMPXIYFDPYLOJY-UHFFFAOYSA-N
XLogP4.78
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-1-phenyl-4-pyridin-4-ylhexan-1-one?
The IUPAC name of 6,6,6-trifluoro-1-phenyl-4-pyridin-4-ylhexan-1-one (CID 164670139) is 6,6,6-trifluoro-1-phenyl-4-pyridin-4-ylhexan-1-one.
What is the SMILES notation for 6,6,6-trifluoro-1-phenyl-4-pyridin-4-ylhexan-1-one?
The canonical SMILES for 6,6,6-trifluoro-1-phenyl-4-pyridin-4-ylhexan-1-one is O=C(CCC(CC(F)(F)F)c1ccncc1)c1ccccc1.
What is the InChIKey of 6,6,6-trifluoro-1-phenyl-4-pyridin-4-ylhexan-1-one?
The InChIKey is LMPXIYFDPYLOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO/c18-17(19,20)12-15(13-8-10-21-11-9-13)6-7-16(22)14-4-2-1-3-5-14/h1-5,8-11,15H,6-7,12H2.
What are the key properties of 6,6,6-trifluoro-1-phenyl-4-pyridin-4-ylhexan-1-one?
6,6,6-trifluoro-1-phenyl-4-pyridin-4-ylhexan-1-one has a molecular weight of 307.31 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-1-phenyl-4-pyridin-4-ylhexan-1-one is sourced from PubChem (CID 164670139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).