(3R)-6,6,6-trifluoro-5-oxo-3-phenylhexanoic acid

C12H11F3O3 — CID 11459617

IUPAC(3R)-6,6,6-trifluoro-5-oxo-3-phenylhexanoic acid
SMILESO=C(O)C[C@@H](CC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H11F3O3/c13-12(14,15)10(16)6-9(7-11(17)18)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,17,18)/t9-/m1/s1
InChIKeyHLNPNIIKDRCMQN-SECBINFHSA-N
MW260.21 g/mol
LogP2.77
Rot. Bonds5

About (3R)-6,6,6-trifluoro-5-oxo-3-phenylhexanoic acid

(3R)-6,6,6-trifluoro-5-oxo-3-phenylhexanoic acid (PubChem CID 11459617) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is (3R)-6,6,6-trifluoro-5-oxo-3-phenylhexanoic acid.

Molecular Properties

Compound Name(3R)-6,6,6-trifluoro-5-oxo-3-phenylhexanoic acid
PubChem CID11459617
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Name(3R)-6,6,6-trifluoro-5-oxo-3-phenylhexanoic acid
SMILESO=C(O)C[C@@H](CC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H11F3O3/c13-12(14,15)10(16)6-9(7-11(17)18)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,17,18)/t9-/m1/s1
InChIKeyHLNPNIIKDRCMQN-SECBINFHSA-N
XLogP2.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-6,6,6-trifluoro-5-oxo-3-phenylhexanoic acid?
The IUPAC name of (3R)-6,6,6-trifluoro-5-oxo-3-phenylhexanoic acid (CID 11459617) is (3R)-6,6,6-trifluoro-5-oxo-3-phenylhexanoic acid.
What is the SMILES notation for (3R)-6,6,6-trifluoro-5-oxo-3-phenylhexanoic acid?
The canonical SMILES for (3R)-6,6,6-trifluoro-5-oxo-3-phenylhexanoic acid is O=C(O)C[C@@H](CC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (3R)-6,6,6-trifluoro-5-oxo-3-phenylhexanoic acid?
The InChIKey is HLNPNIIKDRCMQN-SECBINFHSA-N. The full InChI is InChI=1S/C12H11F3O3/c13-12(14,15)10(16)6-9(7-11(17)18)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,17,18)/t9-/m1/s1.
What are the key properties of (3R)-6,6,6-trifluoro-5-oxo-3-phenylhexanoic acid?
(3R)-6,6,6-trifluoro-5-oxo-3-phenylhexanoic acid has a molecular weight of 260.21 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6,6,6-trifluoro-5-oxo-3-phenylhexanoic acid is sourced from PubChem (CID 11459617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).