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

C16H16F2N2O — CID 129282338

IUPACcis-(1S,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-SNPRPXQTSA-N
MW290.31 g/mol
LogP3.25
Rot. Bonds1

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

cis-(1S,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol (PubChem CID 129282338) has the molecular formula C16H16F2N2O and a molecular weight of 290.31 g/mol. Its IUPAC name is cis-(1S,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol
PubChem CID129282338
Molecular FormulaC16H16F2N2O
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Namecis-(1S,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-SNPRPXQTSA-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 cis-(1S,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol?
The IUPAC name of cis-(1S,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol (CID 129282338) is cis-(1S,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol.
What is the SMILES notation for cis-(1S,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol?
The canonical SMILES for cis-(1S,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 cis-(1S,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol?
The InChIKey is AJLNSBLCRBXOFD-SNPRPXQTSA-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 cis-(1S,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol?
cis-(1S,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 cis-(1S,2S)-4,4-difluoro-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol is sourced from PubChem (CID 129282338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).