1-fluoropropane;3-methyl-1-[(1S)-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidine;propan-2-one

C28H40FNO2 — CID 143950706

IUPAC1-fluoropropane;3-methyl-1-[(1S)-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidine;propan-2-one
SMILESCC(C)=O.CCCF.Cc1cccc(O[C@H]2c3ccccc3CC2N2CCCC(C)C2)c1
InChIInChI=1S/C22H27NO.C3H7F.C3H6O/c1-16-7-5-10-19(13-16)24-22-20-11-4-3-9-18(20)14-21(22)23-12-6-8-17(2)15-23;1-2-3-4;1-3(2)4/h3-5,7,9-11,13,17,21-22H,6,8,12,14-15H2,1-2H3;2-3H2,1H3;1-2H3/t17?,21?,22-;;/m0../s1
InChIKeyVVTNHDZXSCKSHD-YRABTGOYSA-N
MW441.63 g/mol
LogP6.73
Rot. Bonds4

About 1-fluoropropane;3-methyl-1-[(1S)-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidine;propan-2-one

1-fluoropropane;3-methyl-1-[(1S)-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidine;propan-2-one (PubChem CID 143950706) has the molecular formula C28H40FNO2 and a molecular weight of 441.63 g/mol. Its IUPAC name is 1-fluoropropane;3-methyl-1-[(1S)-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidine;propan-2-one.

Molecular Properties

Compound Name1-fluoropropane;3-methyl-1-[(1S)-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidine;propan-2-one
PubChem CID143950706
Molecular FormulaC28H40FNO2
Molecular Weight441.63 g/mol
Exact Mass441.30
IUPAC Name1-fluoropropane;3-methyl-1-[(1S)-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidine;propan-2-one
SMILESCC(C)=O.CCCF.Cc1cccc(O[C@H]2c3ccccc3CC2N2CCCC(C)C2)c1
InChIInChI=1S/C22H27NO.C3H7F.C3H6O/c1-16-7-5-10-19(13-16)24-22-20-11-4-3-9-18(20)14-21(22)23-12-6-8-17(2)15-23;1-2-3-4;1-3(2)4/h3-5,7,9-11,13,17,21-22H,6,8,12,14-15H2,1-2H3;2-3H2,1H3;1-2H3/t17?,21?,22-;;/m0../s1
InChIKeyVVTNHDZXSCKSHD-YRABTGOYSA-N
XLogP6.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.63
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-fluoropropane;3-methyl-1-[(1S)-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidine;propan-2-one?
The IUPAC name of 1-fluoropropane;3-methyl-1-[(1S)-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidine;propan-2-one (CID 143950706) is 1-fluoropropane;3-methyl-1-[(1S)-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidine;propan-2-one.
What is the SMILES notation for 1-fluoropropane;3-methyl-1-[(1S)-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidine;propan-2-one?
The canonical SMILES for 1-fluoropropane;3-methyl-1-[(1S)-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidine;propan-2-one is CC(C)=O.CCCF.Cc1cccc(O[C@H]2c3ccccc3CC2N2CCCC(C)C2)c1.
What is the InChIKey of 1-fluoropropane;3-methyl-1-[(1S)-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidine;propan-2-one?
The InChIKey is VVTNHDZXSCKSHD-YRABTGOYSA-N. The full InChI is InChI=1S/C22H27NO.C3H7F.C3H6O/c1-16-7-5-10-19(13-16)24-22-20-11-4-3-9-18(20)14-21(22)23-12-6-8-17(2)15-23;1-2-3-4;1-3(2)4/h3-5,7,9-11,13,17,21-22H,6,8,12,14-15H2,1-2H3;2-3H2,1H3;1-2H3/t17?,21?,22-;;/m0../s1.
What are the key properties of 1-fluoropropane;3-methyl-1-[(1S)-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidine;propan-2-one?
1-fluoropropane;3-methyl-1-[(1S)-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidine;propan-2-one has a molecular weight of 441.63 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoropropane;3-methyl-1-[(1S)-1-(3-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]piperidine;propan-2-one is sourced from PubChem (CID 143950706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).