2-[1-nitro-6-(trifluoromethyl)indol-2-yl]-1-(2,2,2-trifluoroethylsulfanyl)propan-2-ol

C14H12F6N2O3S — CID 90300846

IUPAC2-[1-nitro-6-(trifluoromethyl)indol-2-yl]-1-(2,2,2-trifluoroethylsulfanyl)propan-2-ol
SMILESCC(O)(CSCC(F)(F)F)c1cc2ccc(C(F)(F)F)cc2n1[N+](=O)[O-]
InChIInChI=1S/C14H12F6N2O3S/c1-12(23,6-26-7-13(15,16)17)11-4-8-2-3-9(14(18,19)20)5-10(8)21(11)22(24)25/h2-5,23H,6-7H2,1H3
InChIKeyGLWGCRPMXQXXKM-UHFFFAOYSA-N
MW402.32 g/mol
LogP4.20
Rot. Bonds5

About 2-[1-nitro-6-(trifluoromethyl)indol-2-yl]-1-(2,2,2-trifluoroethylsulfanyl)propan-2-ol

2-[1-nitro-6-(trifluoromethyl)indol-2-yl]-1-(2,2,2-trifluoroethylsulfanyl)propan-2-ol (PubChem CID 90300846) has the molecular formula C14H12F6N2O3S and a molecular weight of 402.32 g/mol. Its IUPAC name is 2-[1-nitro-6-(trifluoromethyl)indol-2-yl]-1-(2,2,2-trifluoroethylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name2-[1-nitro-6-(trifluoromethyl)indol-2-yl]-1-(2,2,2-trifluoroethylsulfanyl)propan-2-ol
PubChem CID90300846
Molecular FormulaC14H12F6N2O3S
Molecular Weight402.32 g/mol
Exact Mass402.05
IUPAC Name2-[1-nitro-6-(trifluoromethyl)indol-2-yl]-1-(2,2,2-trifluoroethylsulfanyl)propan-2-ol
SMILESCC(O)(CSCC(F)(F)F)c1cc2ccc(C(F)(F)F)cc2n1[N+](=O)[O-]
InChIInChI=1S/C14H12F6N2O3S/c1-12(23,6-26-7-13(15,16)17)11-4-8-2-3-9(14(18,19)20)5-10(8)21(11)22(24)25/h2-5,23H,6-7H2,1H3
InChIKeyGLWGCRPMXQXXKM-UHFFFAOYSA-N
XLogP4.20
TPSA68.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 2-[1-nitro-6-(trifluoromethyl)indol-2-yl]-1-(2,2,2-trifluoroethylsulfanyl)propan-2-ol?
The IUPAC name of 2-[1-nitro-6-(trifluoromethyl)indol-2-yl]-1-(2,2,2-trifluoroethylsulfanyl)propan-2-ol (CID 90300846) is 2-[1-nitro-6-(trifluoromethyl)indol-2-yl]-1-(2,2,2-trifluoroethylsulfanyl)propan-2-ol.
What is the SMILES notation for 2-[1-nitro-6-(trifluoromethyl)indol-2-yl]-1-(2,2,2-trifluoroethylsulfanyl)propan-2-ol?
The canonical SMILES for 2-[1-nitro-6-(trifluoromethyl)indol-2-yl]-1-(2,2,2-trifluoroethylsulfanyl)propan-2-ol is CC(O)(CSCC(F)(F)F)c1cc2ccc(C(F)(F)F)cc2n1[N+](=O)[O-].
What is the InChIKey of 2-[1-nitro-6-(trifluoromethyl)indol-2-yl]-1-(2,2,2-trifluoroethylsulfanyl)propan-2-ol?
The InChIKey is GLWGCRPMXQXXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F6N2O3S/c1-12(23,6-26-7-13(15,16)17)11-4-8-2-3-9(14(18,19)20)5-10(8)21(11)22(24)25/h2-5,23H,6-7H2,1H3.
What are the key properties of 2-[1-nitro-6-(trifluoromethyl)indol-2-yl]-1-(2,2,2-trifluoroethylsulfanyl)propan-2-ol?
2-[1-nitro-6-(trifluoromethyl)indol-2-yl]-1-(2,2,2-trifluoroethylsulfanyl)propan-2-ol has a molecular weight of 402.32 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-nitro-6-(trifluoromethyl)indol-2-yl]-1-(2,2,2-trifluoroethylsulfanyl)propan-2-ol is sourced from PubChem (CID 90300846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).