(1R,2R)-6-nitro-1-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-2-ol

C16H13F3N2O3 — CID 162687989

IUPAC(1R,2R)-6-nitro-1-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-2-ol
SMILESO=[N+]([O-])c1ccc2c(c1)[C@@H](Nc1cccc(C(F)(F)F)c1)[C@H](O)C2
InChIInChI=1S/C16H13F3N2O3/c17-16(18,19)10-2-1-3-11(7-10)20-15-13-8-12(21(23)24)5-4-9(13)6-14(15)22/h1-5,7-8,14-15,20,22H,6H2/t14-,15-/m1/s1
InChIKeyGGEHIELSXPHURM-HUUCEWRRSA-N
MW338.29 g/mol
LogP3.68
Rot. Bonds3

About (1R,2R)-6-nitro-1-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-2-ol

(1R,2R)-6-nitro-1-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-2-ol (PubChem CID 162687989) has the molecular formula C16H13F3N2O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is (1R,2R)-6-nitro-1-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name(1R,2R)-6-nitro-1-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-2-ol
PubChem CID162687989
Molecular FormulaC16H13F3N2O3
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Name(1R,2R)-6-nitro-1-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-2-ol
SMILESO=[N+]([O-])c1ccc2c(c1)[C@@H](Nc1cccc(C(F)(F)F)c1)[C@H](O)C2
InChIInChI=1S/C16H13F3N2O3/c17-16(18,19)10-2-1-3-11(7-10)20-15-13-8-12(21(23)24)5-4-9(13)6-14(15)22/h1-5,7-8,14-15,20,22H,6H2/t14-,15-/m1/s1
InChIKeyGGEHIELSXPHURM-HUUCEWRRSA-N
XLogP3.68
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-6-nitro-1-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of (1R,2R)-6-nitro-1-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-2-ol (CID 162687989) is (1R,2R)-6-nitro-1-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for (1R,2R)-6-nitro-1-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for (1R,2R)-6-nitro-1-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-2-ol is O=[N+]([O-])c1ccc2c(c1)[C@@H](Nc1cccc(C(F)(F)F)c1)[C@H](O)C2.
What is the InChIKey of (1R,2R)-6-nitro-1-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-2-ol?
The InChIKey is GGEHIELSXPHURM-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H13F3N2O3/c17-16(18,19)10-2-1-3-11(7-10)20-15-13-8-12(21(23)24)5-4-9(13)6-14(15)22/h1-5,7-8,14-15,20,22H,6H2/t14-,15-/m1/s1.
What are the key properties of (1R,2R)-6-nitro-1-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-2-ol?
(1R,2R)-6-nitro-1-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-2-ol has a molecular weight of 338.29 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-6-nitro-1-[3-(trifluoromethyl)anilino]-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 162687989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).