(1S)-2,2-difluoro-4-[(5-isocyano-3-pyridinyl)oxy]-7-(trifluoromethyl)-1,3-dihydroinden-1-ol

C16H9F5N2O2 — CID 140735759

IUPAC(1S)-2,2-difluoro-4-[(5-isocyano-3-pyridinyl)oxy]-7-(trifluoromethyl)-1,3-dihydroinden-1-ol
SMILES[C-]#[N+]c1cncc(Oc2ccc(C(F)(F)F)c3c2CC(F)(F)[C@H]3O)c1
InChIInChI=1S/C16H9F5N2O2/c1-22-8-4-9(7-23-6-8)25-12-3-2-11(16(19,20)21)13-10(12)5-15(17,18)14(13)24/h2-4,6-7,14,24H,5H2/t14-/m0/s1
InChIKeyFWKDBTNYGHUNGU-AWEZNQCLSA-N
MW356.25 g/mol
LogP4.67
Rot. Bonds2

About (1S)-2,2-difluoro-4-[(5-isocyano-3-pyridinyl)oxy]-7-(trifluoromethyl)-1,3-dihydroinden-1-ol

(1S)-2,2-difluoro-4-[(5-isocyano-3-pyridinyl)oxy]-7-(trifluoromethyl)-1,3-dihydroinden-1-ol (PubChem CID 140735759) has the molecular formula C16H9F5N2O2 and a molecular weight of 356.25 g/mol. Its IUPAC name is (1S)-2,2-difluoro-4-[(5-isocyano-3-pyridinyl)oxy]-7-(trifluoromethyl)-1,3-dihydroinden-1-ol.

Molecular Properties

Compound Name(1S)-2,2-difluoro-4-[(5-isocyano-3-pyridinyl)oxy]-7-(trifluoromethyl)-1,3-dihydroinden-1-ol
PubChem CID140735759
Molecular FormulaC16H9F5N2O2
Molecular Weight356.25 g/mol
Exact Mass356.06
IUPAC Name(1S)-2,2-difluoro-4-[(5-isocyano-3-pyridinyl)oxy]-7-(trifluoromethyl)-1,3-dihydroinden-1-ol
SMILES[C-]#[N+]c1cncc(Oc2ccc(C(F)(F)F)c3c2CC(F)(F)[C@H]3O)c1
InChIInChI=1S/C16H9F5N2O2/c1-22-8-4-9(7-23-6-8)25-12-3-2-11(16(19,20)21)13-10(12)5-15(17,18)14(13)24/h2-4,6-7,14,24H,5H2/t14-/m0/s1
InChIKeyFWKDBTNYGHUNGU-AWEZNQCLSA-N
XLogP4.67
TPSA46.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S)-2,2-difluoro-4-[(5-isocyano-3-pyridinyl)oxy]-7-(trifluoromethyl)-1,3-dihydroinden-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-difluoro-4-[(5-isocyano-3-pyridinyl)oxy]-7-(trifluoromethyl)-1,3-dihydroinden-1-ol?
The IUPAC name of (1S)-2,2-difluoro-4-[(5-isocyano-3-pyridinyl)oxy]-7-(trifluoromethyl)-1,3-dihydroinden-1-ol (CID 140735759) is (1S)-2,2-difluoro-4-[(5-isocyano-3-pyridinyl)oxy]-7-(trifluoromethyl)-1,3-dihydroinden-1-ol.
What is the SMILES notation for (1S)-2,2-difluoro-4-[(5-isocyano-3-pyridinyl)oxy]-7-(trifluoromethyl)-1,3-dihydroinden-1-ol?
The canonical SMILES for (1S)-2,2-difluoro-4-[(5-isocyano-3-pyridinyl)oxy]-7-(trifluoromethyl)-1,3-dihydroinden-1-ol is [C-]#[N+]c1cncc(Oc2ccc(C(F)(F)F)c3c2CC(F)(F)[C@H]3O)c1.
What is the InChIKey of (1S)-2,2-difluoro-4-[(5-isocyano-3-pyridinyl)oxy]-7-(trifluoromethyl)-1,3-dihydroinden-1-ol?
The InChIKey is FWKDBTNYGHUNGU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H9F5N2O2/c1-22-8-4-9(7-23-6-8)25-12-3-2-11(16(19,20)21)13-10(12)5-15(17,18)14(13)24/h2-4,6-7,14,24H,5H2/t14-/m0/s1.
What are the key properties of (1S)-2,2-difluoro-4-[(5-isocyano-3-pyridinyl)oxy]-7-(trifluoromethyl)-1,3-dihydroinden-1-ol?
(1S)-2,2-difluoro-4-[(5-isocyano-3-pyridinyl)oxy]-7-(trifluoromethyl)-1,3-dihydroinden-1-ol has a molecular weight of 356.25 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-difluoro-4-[(5-isocyano-3-pyridinyl)oxy]-7-(trifluoromethyl)-1,3-dihydroinden-1-ol is sourced from PubChem (CID 140735759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).