(1S,3R)-2,2,3-trifluoro-4-(3-fluoropropoxy)-7-(trifluoromethyl)-1,3-dihydroinden-1-ol

C13H11F7O2 — CID 134259149

IUPAC(1S,3R)-2,2,3-trifluoro-4-(3-fluoropropoxy)-7-(trifluoromethyl)-1,3-dihydroinden-1-ol
SMILESO[C@H]1c2c(C(F)(F)F)ccc(OCCCF)c2[C@@H](F)C1(F)F
InChIInChI=1S/C13H11F7O2/c14-4-1-5-22-7-3-2-6(13(18,19)20)8-9(7)10(15)12(16,17)11(8)21/h2-3,10-11,21H,1,4-5H2/t10-,11+/m1/s1
InChIKeyVKMNNMBTZFQYQE-MNOVXSKESA-N
MW332.22 g/mol
LogP4.14
Rot. Bonds4

About (1S,3R)-2,2,3-trifluoro-4-(3-fluoropropoxy)-7-(trifluoromethyl)-1,3-dihydroinden-1-ol

(1S,3R)-2,2,3-trifluoro-4-(3-fluoropropoxy)-7-(trifluoromethyl)-1,3-dihydroinden-1-ol (PubChem CID 134259149) has the molecular formula C13H11F7O2 and a molecular weight of 332.22 g/mol. Its IUPAC name is (1S,3R)-2,2,3-trifluoro-4-(3-fluoropropoxy)-7-(trifluoromethyl)-1,3-dihydroinden-1-ol.

Molecular Properties

Compound Name(1S,3R)-2,2,3-trifluoro-4-(3-fluoropropoxy)-7-(trifluoromethyl)-1,3-dihydroinden-1-ol
PubChem CID134259149
Molecular FormulaC13H11F7O2
Molecular Weight332.22 g/mol
Exact Mass332.06
IUPAC Name(1S,3R)-2,2,3-trifluoro-4-(3-fluoropropoxy)-7-(trifluoromethyl)-1,3-dihydroinden-1-ol
SMILESO[C@H]1c2c(C(F)(F)F)ccc(OCCCF)c2[C@@H](F)C1(F)F
InChIInChI=1S/C13H11F7O2/c14-4-1-5-22-7-3-2-6(13(18,19)20)8-9(7)10(15)12(16,17)11(8)21/h2-3,10-11,21H,1,4-5H2/t10-,11+/m1/s1
InChIKeyVKMNNMBTZFQYQE-MNOVXSKESA-N
XLogP4.14
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3R)-2,2,3-trifluoro-4-(3-fluoropropoxy)-7-(trifluoromethyl)-1,3-dihydroinden-1-ol with MolForge

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Related Compounds

(1R)-4-(3,5-difluorophenoxy)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol
CID 122506276
2-(4-Hydroxybutoxy)-9-(trifluoromethyl)fluoren-9-ol
CID 59492658
2-Hexoxy-9-(trifluoromethyl)fluoren-9-ol
CID 59492533
2-Butoxy-9-(trifluoromethyl)fluoren-9-ol
CID 59492669
2-(5-Hydroxypentoxy)-9-(trifluoromethyl)fluoren-9-ol
CID 59492843
2-(6-Hydroxyhexoxy)-9-(trifluoromethyl)fluoren-9-ol
CID 59492866
2-(4-Hydroxybutoxy)-4-(hydroxymethyl)-9-(trifluoromethyl)fluoren-9-ol
CID 59493174
2-Pentoxy-9-(trifluoromethyl)fluoren-9-ol
CID 59493222
(3S)-7-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile
CID 117946995
3-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 117947104
4-(3,5-Difluorophenoxy)-7-dimethylphosphoryl-2,2-difluoro-1,3-dihydroinden-1-ol
CID 141758062
4-(Hydroxymethyl)-2-methoxy-9-(trifluoromethyl)fluoren-9-ol
CID 59493171

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-2,2,3-trifluoro-4-(3-fluoropropoxy)-7-(trifluoromethyl)-1,3-dihydroinden-1-ol?
The IUPAC name of (1S,3R)-2,2,3-trifluoro-4-(3-fluoropropoxy)-7-(trifluoromethyl)-1,3-dihydroinden-1-ol (CID 134259149) is (1S,3R)-2,2,3-trifluoro-4-(3-fluoropropoxy)-7-(trifluoromethyl)-1,3-dihydroinden-1-ol.
What is the SMILES notation for (1S,3R)-2,2,3-trifluoro-4-(3-fluoropropoxy)-7-(trifluoromethyl)-1,3-dihydroinden-1-ol?
The canonical SMILES for (1S,3R)-2,2,3-trifluoro-4-(3-fluoropropoxy)-7-(trifluoromethyl)-1,3-dihydroinden-1-ol is O[C@H]1c2c(C(F)(F)F)ccc(OCCCF)c2[C@@H](F)C1(F)F.
What is the InChIKey of (1S,3R)-2,2,3-trifluoro-4-(3-fluoropropoxy)-7-(trifluoromethyl)-1,3-dihydroinden-1-ol?
The InChIKey is VKMNNMBTZFQYQE-MNOVXSKESA-N. The full InChI is InChI=1S/C13H11F7O2/c14-4-1-5-22-7-3-2-6(13(18,19)20)8-9(7)10(15)12(16,17)11(8)21/h2-3,10-11,21H,1,4-5H2/t10-,11+/m1/s1.
What are the key properties of (1S,3R)-2,2,3-trifluoro-4-(3-fluoropropoxy)-7-(trifluoromethyl)-1,3-dihydroinden-1-ol?
(1S,3R)-2,2,3-trifluoro-4-(3-fluoropropoxy)-7-(trifluoromethyl)-1,3-dihydroinden-1-ol has a molecular weight of 332.22 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-2,2,3-trifluoro-4-(3-fluoropropoxy)-7-(trifluoromethyl)-1,3-dihydroinden-1-ol is sourced from PubChem (CID 134259149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).