[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol

C42H50F2O2 — CID 123527100

IUPAC[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol
SMILESCc1ccc(F)c(-c2ccc(CO)cc2[C@@H]2CCCC2(C)C)c1.Cc1ccc(F)c(-c2ccc(CO)cc2[C@H]2CCCC2(C)C)c1
InChIInChI=1S/2C21H25FO/c2*1-14-6-9-20(22)18(11-14)16-8-7-15(13-23)12-17(16)19-5-4-10-21(19,2)3/h2*6-9,11-12,19,23H,4-5,10,13H2,1-3H3/t2*19-/m10/s1
InChIKeySOODCNITUYXYJJ-OYPHMNEHSA-N
MW624.86 g/mol
LogP11.17
Rot. Bonds6

About [3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol

[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol (PubChem CID 123527100) has the molecular formula C42H50F2O2 and a molecular weight of 624.86 g/mol. Its IUPAC name is [3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol.

Molecular Properties

Compound Name[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol
PubChem CID123527100
Molecular FormulaC42H50F2O2
Molecular Weight624.86 g/mol
Exact Mass624.38
IUPAC Name[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol
SMILESCc1ccc(F)c(-c2ccc(CO)cc2[C@@H]2CCCC2(C)C)c1.Cc1ccc(F)c(-c2ccc(CO)cc2[C@H]2CCCC2(C)C)c1
InChIInChI=1S/2C21H25FO/c2*1-14-6-9-20(22)18(11-14)16-8-7-15(13-23)12-17(16)19-5-4-10-21(19,2)3/h2*6-9,11-12,19,23H,4-5,10,13H2,1-3H3/t2*19-/m10/s1
InChIKeySOODCNITUYXYJJ-OYPHMNEHSA-N
XLogP11.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.86
LogP ≤ 511.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol?
The IUPAC name of [3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol (CID 123527100) is [3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol.
What is the SMILES notation for [3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol?
The canonical SMILES for [3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol is Cc1ccc(F)c(-c2ccc(CO)cc2[C@@H]2CCCC2(C)C)c1.Cc1ccc(F)c(-c2ccc(CO)cc2[C@H]2CCCC2(C)C)c1.
What is the InChIKey of [3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol?
The InChIKey is SOODCNITUYXYJJ-OYPHMNEHSA-N. The full InChI is InChI=1S/2C21H25FO/c2*1-14-6-9-20(22)18(11-14)16-8-7-15(13-23)12-17(16)19-5-4-10-21(19,2)3/h2*6-9,11-12,19,23H,4-5,10,13H2,1-3H3/t2*19-/m10/s1.
What are the key properties of [3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol?
[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol has a molecular weight of 624.86 g/mol, XLogP of 11.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol;[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methanol is sourced from PubChem (CID 123527100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).