(1S)-1-anthracen-9-yl-2,2,2-trifluoroethanol

C16H11F3O — CID 2724111

IUPAC(1S)-1-anthracen-9-yl-2,2,2-trifluoroethanol
SMILESO[C@@H](c1c2ccccc2cc2ccccc12)C(F)(F)F
InChIInChI=1S/C16H11F3O/c17-16(18,19)15(20)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15,20H/t15-/m0/s1
InChIKeyICZHJFWIOPYQCA-HNNXBMFYSA-N
MW276.26 g/mol
LogP4.59
Rot. Bonds1

About (1S)-1-anthracen-9-yl-2,2,2-trifluoroethanol

(1S)-1-anthracen-9-yl-2,2,2-trifluoroethanol (PubChem CID 2724111) has the molecular formula C16H11F3O and a molecular weight of 276.26 g/mol. Its IUPAC name is (1S)-1-anthracen-9-yl-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name(1S)-1-anthracen-9-yl-2,2,2-trifluoroethanol
PubChem CID2724111
Molecular FormulaC16H11F3O
Molecular Weight276.26 g/mol
Exact Mass276.08
IUPAC Name(1S)-1-anthracen-9-yl-2,2,2-trifluoroethanol
SMILESO[C@@H](c1c2ccccc2cc2ccccc12)C(F)(F)F
InChIInChI=1S/C16H11F3O/c17-16(18,19)15(20)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15,20H/t15-/m0/s1
InChIKeyICZHJFWIOPYQCA-HNNXBMFYSA-N
XLogP4.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-anthracen-9-yl-2,2,2-trifluoroethanol?
The IUPAC name of (1S)-1-anthracen-9-yl-2,2,2-trifluoroethanol (CID 2724111) is (1S)-1-anthracen-9-yl-2,2,2-trifluoroethanol.
What is the SMILES notation for (1S)-1-anthracen-9-yl-2,2,2-trifluoroethanol?
The canonical SMILES for (1S)-1-anthracen-9-yl-2,2,2-trifluoroethanol is O[C@@H](c1c2ccccc2cc2ccccc12)C(F)(F)F.
What is the InChIKey of (1S)-1-anthracen-9-yl-2,2,2-trifluoroethanol?
The InChIKey is ICZHJFWIOPYQCA-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H11F3O/c17-16(18,19)15(20)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15,20H/t15-/m0/s1.
What are the key properties of (1S)-1-anthracen-9-yl-2,2,2-trifluoroethanol?
(1S)-1-anthracen-9-yl-2,2,2-trifluoroethanol has a molecular weight of 276.26 g/mol, XLogP of 4.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-anthracen-9-yl-2,2,2-trifluoroethanol is sourced from PubChem (CID 2724111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).