N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-1,1,1-trifluoromethanesulfonamide

C12H14F3NO3S — CID 176697938

IUPACN-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCCOc1ccc2c(c1)CCC2)C(F)(F)F
InChIInChI=1S/C12H14F3NO3S/c13-12(14,15)20(17,18)16-6-7-19-11-5-4-9-2-1-3-10(9)8-11/h4-5,8,16H,1-3,6-7H2
InChIKeyZWERGZSKHMHZMU-UHFFFAOYSA-N
MW309.31 g/mol
LogP1.99
Rot. Bonds5

About N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-1,1,1-trifluoromethanesulfonamide

N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 176697938) has the molecular formula C12H14F3NO3S and a molecular weight of 309.31 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID176697938
Molecular FormulaC12H14F3NO3S
Molecular Weight309.31 g/mol
Exact Mass309.06
IUPAC NameN-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NCCOc1ccc2c(c1)CCC2)C(F)(F)F
InChIInChI=1S/C12H14F3NO3S/c13-12(14,15)20(17,18)16-6-7-19-11-5-4-9-2-1-3-10(9)8-11/h4-5,8,16H,1-3,6-7H2
InChIKeyZWERGZSKHMHZMU-UHFFFAOYSA-N
XLogP1.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1H-inden-5-yloxy)-N-methylethanamine
CID 14809522
methyl N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]carbamate
CID 113101472
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-4-ethylbenzenesulfonamide
CID 113101493
1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 112974787
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-5-methylthiophene-2-sulfonamide
CID 113101511
2,2-dimethyl-N-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]propanamide
CID 113101539
2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethylamino]acetic acid
CID 94689863
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-4-methylaniline
CID 62599410
2,5-dimethyl-N-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]benzenesulfonamide
CID 113101603
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]cycloheptanamine
CID 63516362
N-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]cyclopropanamine
CID 29015190
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-[(4-fluorophenyl)sulfonylamino]propanamide
CID 55953414

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-1,1,1-trifluoromethanesulfonamide (CID 176697938) is N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(NCCOc1ccc2c(c1)CCC2)C(F)(F)F.
What is the InChIKey of N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is ZWERGZSKHMHZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3S/c13-12(14,15)20(17,18)16-6-7-19-11-5-4-9-2-1-3-10(9)8-11/h4-5,8,16H,1-3,6-7H2.
What are the key properties of N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 309.31 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 176697938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).