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

C29H28F6N2O2 — CID 160692005

IUPACbut-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
SMILESC#CCC.C#CCN(C(=O)C(F)(F)F)[C@@H]1CCc2ccccc21.O=C(N[C@@H]1CCc2ccccc21)C(F)(F)F
InChIInChI=1S/C14H12F3NO.C11H10F3NO.C4H6/c1-2-9-18(13(19)14(15,16)17)12-8-7-10-5-3-4-6-11(10)12;12-11(13,14)10(16)15-9-6-5-7-3-1-2-4-8(7)9;1-3-4-2/h1,3-6,12H,7-9H2;1-4,9H,5-6H2,(H,15,16);1H,4H2,2H3/t12-;9-;/m11./s1
InChIKeyRPNIIXYOUGPRNK-XQGRADOOSA-N
MW550.54 g/mol
LogP6.08
Rot. Bonds3

About 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

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 (PubChem CID 160692005) has the molecular formula C29H28F6N2O2 and a molecular weight of 550.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebut-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
PubChem CID160692005
Molecular FormulaC29H28F6N2O2
Molecular Weight550.54 g/mol
Exact Mass550.21
IUPAC Namebut-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
SMILESC#CCC.C#CCN(C(=O)C(F)(F)F)[C@@H]1CCc2ccccc21.O=C(N[C@@H]1CCc2ccccc21)C(F)(F)F
InChIInChI=1S/C14H12F3NO.C11H10F3NO.C4H6/c1-2-9-18(13(19)14(15,16)17)12-8-7-10-5-3-4-6-11(10)12;12-11(13,14)10(16)15-9-6-5-7-3-1-2-4-8(7)9;1-3-4-2/h1,3-6,12H,7-9H2;1-4,9H,5-6H2,(H,15,16);1H,4H2,2H3/t12-;9-;/m11./s1
InChIKeyRPNIIXYOUGPRNK-XQGRADOOSA-N
XLogP6.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.54
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide
CID 14511478
propan-2-yl N-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-prop-2-ynylcarbamate
CID 46189995
N-(2,3-dihydro-1H-inden-1-yl)-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide
CID 155124468
[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)carbamoyl]oxymethyl pentanoate
CID 154975284
N'-[[[amino-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]methylidene]amino]methyl]-2-methylprop-2-enimidamide
CID 163877068
N-(2,3-dihydro-1H-inden-1-yl)-2-(4-ethoxyphenyl)sulfanyl-N-prop-2-ynylacetamide
CID 42962233
benzoic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 53379225
2,2,2-trifluoro-N-[(1S)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]acetamide
CID 86686673
[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxymethyl 2,2,4-trimethylpentanoate
CID 146510375
1-[[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylcarbamoyl]oxyethyl icosanoate
CID 71622933
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCC.C#CCN(C(=O)C(F)(F)F)[C@@H]1CCc2ccccc21.O=C(N[C@@H]1CCc2ccccc21)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is RPNIIXYOUGPRNK-XQGRADOOSA-N. The full InChI is InChI=1S/C14H12F3NO.C11H10F3NO.C4H6/c1-2-9-18(13(19)14(15,16)17)12-8-7-10-5-3-4-6-11(10)12;12-11(13,14)10(16)15-9-6-5-7-3-1-2-4-8(7)9;1-3-4-2/h1,3-6,12H,7-9H2;1-4,9H,5-6H2,(H,15,16);1H,4H2,2H3/t12-;9-;/m11./s1.
What are the key properties of 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?
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 has a molecular weight of 550.54 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160692005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).