trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol

C16H16F2N2O — CID 129282473

IUPACtrans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol
SMILESO[C@@H]1CCC(F)(F)C[C@H]1[C@@H]1c2ccccc2-c2cncn21
InChIInChI=1S/C16H16F2N2O/c17-16(18)6-5-14(21)12(7-16)15-11-4-2-1-3-10(11)13-8-19-9-20(13)15/h1-4,8-9,12,14-15,21H,5-7H2/t12-,14-,15+/m1/s1
InChIKeyAJLNSBLCRBXOFD-YUELXQCFSA-N
MW290.31 g/mol
LogP3.25
Rot. Bonds1

About trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol

trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol (PubChem CID 129282473) has the molecular formula C16H16F2N2O and a molecular weight of 290.31 g/mol. Its IUPAC name is trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol
PubChem CID129282473
Molecular FormulaC16H16F2N2O
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Nametrans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol
SMILESO[C@@H]1CCC(F)(F)C[C@H]1[C@@H]1c2ccccc2-c2cncn21
InChIInChI=1S/C16H16F2N2O/c17-16(18)6-5-14(21)12(7-16)15-11-4-2-1-3-10(11)13-8-19-9-20(13)15/h1-4,8-9,12,14-15,21H,5-7H2/t12-,14-,15+/m1/s1
InChIKeyAJLNSBLCRBXOFD-YUELXQCFSA-N
XLogP3.25
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol (CID 129282473) is trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol is O[C@@H]1CCC(F)(F)C[C@H]1[C@@H]1c2ccccc2-c2cncn21.
What is the InChIKey of trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol?
The InChIKey is AJLNSBLCRBXOFD-YUELXQCFSA-N. The full InChI is InChI=1S/C16H16F2N2O/c17-16(18)6-5-14(21)12(7-16)15-11-4-2-1-3-10(11)13-8-19-9-20(13)15/h1-4,8-9,12,14-15,21H,5-7H2/t12-,14-,15+/m1/s1.
What are the key properties of trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol?
trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol has a molecular weight of 290.31 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol is sourced from PubChem (CID 129282473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).