N-(2,3-dihydro-1H-inden-1-yl)-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide

C13H12F3NO2S — CID 155124468

IUPACN-(2,3-dihydro-1H-inden-1-yl)-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide
SMILESC#CCN(C1CCc2ccccc21)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H12F3NO2S/c1-2-9-17(20(18,19)13(14,15)16)12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12H,7-9H2
InChIKeyVRKGLUXGUQADJU-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.46
Rot. Bonds3

About N-(2,3-dihydro-1H-inden-1-yl)-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide

N-(2,3-dihydro-1H-inden-1-yl)-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide (PubChem CID 155124468) has the molecular formula C13H12F3NO2S and a molecular weight of 303.31 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-1-yl)-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-1-yl)-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide
PubChem CID155124468
Molecular FormulaC13H12F3NO2S
Molecular Weight303.31 g/mol
Exact Mass303.05
IUPAC NameN-(2,3-dihydro-1H-inden-1-yl)-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide
SMILESC#CCN(C1CCc2ccccc21)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H12F3NO2S/c1-2-9-17(20(18,19)13(14,15)16)12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12H,7-9H2
InChIKeyVRKGLUXGUQADJU-UHFFFAOYSA-N
XLogP2.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylsulfamic acid
CID 125404549
2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)sulfamic acid
CID 170458147
N-(2,3-dihydro-1H-inden-1-yl)-N-prop-2-ynylmethanesulfonamide
CID 156963728
N,N-bis(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine;methanesulfonate
CID 175678918
propan-2-yl N-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-prop-2-ynylcarbamate
CID 46189995
but-1-yne;N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide;N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoro-N-prop-2-ynylacetamide
CID 160692005
N-(2-(18F)fluoroethyl)-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 53472295
N-(2-fluoroethyl)-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 53472248
(1S)-N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 95899787
[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)carbamoyl]oxymethyl pentanoate
CID 154975284
N-(cyclohexylmethyl)-2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]acetamide
CID 55841446
[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxymethyl 2,2,4-trimethylpentanoate
CID 146510375

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-1-yl)-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-1-yl)-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide (CID 155124468) is N-(2,3-dihydro-1H-inden-1-yl)-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-1-yl)-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-1-yl)-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide is C#CCN(C1CCc2ccccc21)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(2,3-dihydro-1H-inden-1-yl)-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide?
The InChIKey is VRKGLUXGUQADJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2S/c1-2-9-17(20(18,19)13(14,15)16)12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12H,7-9H2.
What are the key properties of N-(2,3-dihydro-1H-inden-1-yl)-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide?
N-(2,3-dihydro-1H-inden-1-yl)-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide has a molecular weight of 303.31 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-1-yl)-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide is sourced from PubChem (CID 155124468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).