2-[(1R)-1-amino-2,2-difluoro-5-(4,4,4-trifluorobutoxy)-3H-inden-1-yl]-1-(4-methylphenyl)ethanone

C22H22F5NO2 — CID 145298915

IUPAC2-[(1R)-1-amino-2,2-difluoro-5-(4,4,4-trifluorobutoxy)-3H-inden-1-yl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C[C@@]2(N)c3ccc(OCCCC(F)(F)F)cc3CC2(F)F)cc1
InChIInChI=1S/C22H22F5NO2/c1-14-3-5-15(6-4-14)19(29)13-20(28)18-8-7-17(11-16(18)12-21(20,23)24)30-10-2-9-22(25,26)27/h3-8,11H,2,9-10,12-13,28H2,1H3/t20-/m1/s1
InChIKeyXCKZMKMKNUFGJM-HXUWFJFHSA-N
MW427.41 g/mol
LogP5.33
Rot. Bonds7

About 2-[(1R)-1-amino-2,2-difluoro-5-(4,4,4-trifluorobutoxy)-3H-inden-1-yl]-1-(4-methylphenyl)ethanone

2-[(1R)-1-amino-2,2-difluoro-5-(4,4,4-trifluorobutoxy)-3H-inden-1-yl]-1-(4-methylphenyl)ethanone (PubChem CID 145298915) has the molecular formula C22H22F5NO2 and a molecular weight of 427.41 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2,2-difluoro-5-(4,4,4-trifluorobutoxy)-3H-inden-1-yl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[(1R)-1-amino-2,2-difluoro-5-(4,4,4-trifluorobutoxy)-3H-inden-1-yl]-1-(4-methylphenyl)ethanone
PubChem CID145298915
Molecular FormulaC22H22F5NO2
Molecular Weight427.41 g/mol
Exact Mass427.16
IUPAC Name2-[(1R)-1-amino-2,2-difluoro-5-(4,4,4-trifluorobutoxy)-3H-inden-1-yl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C[C@@]2(N)c3ccc(OCCCC(F)(F)F)cc3CC2(F)F)cc1
InChIInChI=1S/C22H22F5NO2/c1-14-3-5-15(6-4-14)19(29)13-20(28)18-8-7-17(11-16(18)12-21(20,23)24)30-10-2-9-22(25,26)27/h3-8,11H,2,9-10,12-13,28H2,1H3/t20-/m1/s1
InChIKeyXCKZMKMKNUFGJM-HXUWFJFHSA-N
XLogP5.33
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.41
LogP ≤ 55.33
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2,2-difluoro-5-(4,4,4-trifluorobutoxy)-3H-inden-1-yl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[(1R)-1-amino-2,2-difluoro-5-(4,4,4-trifluorobutoxy)-3H-inden-1-yl]-1-(4-methylphenyl)ethanone (CID 145298915) is 2-[(1R)-1-amino-2,2-difluoro-5-(4,4,4-trifluorobutoxy)-3H-inden-1-yl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[(1R)-1-amino-2,2-difluoro-5-(4,4,4-trifluorobutoxy)-3H-inden-1-yl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[(1R)-1-amino-2,2-difluoro-5-(4,4,4-trifluorobutoxy)-3H-inden-1-yl]-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)C[C@@]2(N)c3ccc(OCCCC(F)(F)F)cc3CC2(F)F)cc1.
What is the InChIKey of 2-[(1R)-1-amino-2,2-difluoro-5-(4,4,4-trifluorobutoxy)-3H-inden-1-yl]-1-(4-methylphenyl)ethanone?
The InChIKey is XCKZMKMKNUFGJM-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22F5NO2/c1-14-3-5-15(6-4-14)19(29)13-20(28)18-8-7-17(11-16(18)12-21(20,23)24)30-10-2-9-22(25,26)27/h3-8,11H,2,9-10,12-13,28H2,1H3/t20-/m1/s1.
What are the key properties of 2-[(1R)-1-amino-2,2-difluoro-5-(4,4,4-trifluorobutoxy)-3H-inden-1-yl]-1-(4-methylphenyl)ethanone?
2-[(1R)-1-amino-2,2-difluoro-5-(4,4,4-trifluorobutoxy)-3H-inden-1-yl]-1-(4-methylphenyl)ethanone has a molecular weight of 427.41 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-2,2-difluoro-5-(4,4,4-trifluorobutoxy)-3H-inden-1-yl]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 145298915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).