2-[(1R,4S)-1-(4-fluorophenyl)-4-hydroxy-2-methyl-6-propylcyclohexyl]acetic acid

C18H25FO3 — CID 71128907

IUPAC2-[(1R,4S)-1-(4-fluorophenyl)-4-hydroxy-2-methyl-6-propylcyclohexyl]acetic acid
SMILESCCCC1C[C@@H](O)CC(C)[C@@]1(CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C18H25FO3/c1-3-4-14-10-16(20)9-12(2)18(14,11-17(21)22)13-5-7-15(19)8-6-13/h5-8,12,14,16,20H,3-4,9-11H2,1-2H3,(H,21,22)/t12?,14?,16-,18-/m0/s1
InChIKeyMRIMZKVDGJXKIL-DGHFUHBMSA-N
MW308.39 g/mol
LogP3.75
Rot. Bonds5

About 2-[(1R,4S)-1-(4-fluorophenyl)-4-hydroxy-2-methyl-6-propylcyclohexyl]acetic acid

2-[(1R,4S)-1-(4-fluorophenyl)-4-hydroxy-2-methyl-6-propylcyclohexyl]acetic acid (PubChem CID 71128907) has the molecular formula C18H25FO3 and a molecular weight of 308.39 g/mol. Its IUPAC name is 2-[(1R,4S)-1-(4-fluorophenyl)-4-hydroxy-2-methyl-6-propylcyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,4S)-1-(4-fluorophenyl)-4-hydroxy-2-methyl-6-propylcyclohexyl]acetic acid
PubChem CID71128907
Molecular FormulaC18H25FO3
Molecular Weight308.39 g/mol
Exact Mass308.18
IUPAC Name2-[(1R,4S)-1-(4-fluorophenyl)-4-hydroxy-2-methyl-6-propylcyclohexyl]acetic acid
SMILESCCCC1C[C@@H](O)CC(C)[C@@]1(CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C18H25FO3/c1-3-4-14-10-16(20)9-12(2)18(14,11-17(21)22)13-5-7-15(19)8-6-13/h5-8,12,14,16,20H,3-4,9-11H2,1-2H3,(H,21,22)/t12?,14?,16-,18-/m0/s1
InChIKeyMRIMZKVDGJXKIL-DGHFUHBMSA-N
XLogP3.75
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[9-(4-Fluorophenyl)-9-bicyclo[3.3.1]nonanyl]acetic acid
CID 24945160
2-[2-(4-Fluorophenyl)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 24945240
2-[2-(4-Fluorophenyl)-4-methoxy-2-bicyclo[2.2.2]octanyl]acetic acid
CID 24945241
2-[3-(4-Fluorophenyl)-3-bicyclo[3.2.1]octanyl]acetic acid
CID 24945242
2-[2-(4-Fluorophenyl)-6-hydroxy-2-adamantyl]acetic acid
CID 24945402
2-[2-(4-Fluorophenyl)-5-methoxy-2-adamantyl]acetic acid
CID 24945403
2-[1-(4-Fluorophenyl)cyclohexyl]acetic acid
CID 57240144
2-[9-(4-Fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetic acid
CID 57394414
2-[2-(4-Fluorophenyl)-5-hydroxy-2-adamantyl]acetic acid
CID 57396248
3-[2-(4-Fluorophenyl)-2-adamantyl]propanoic acid
CID 57401469
2-[2-(4-Fluorophenyl)-4-hydroxy-2-adamantyl]acetic acid
CID 57396247
2-[2-(4-Fluorophenyl)spiro[3.5]nonan-2-yl]acetic acid
CID 57399703

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S)-1-(4-fluorophenyl)-4-hydroxy-2-methyl-6-propylcyclohexyl]acetic acid?
The IUPAC name of 2-[(1R,4S)-1-(4-fluorophenyl)-4-hydroxy-2-methyl-6-propylcyclohexyl]acetic acid (CID 71128907) is 2-[(1R,4S)-1-(4-fluorophenyl)-4-hydroxy-2-methyl-6-propylcyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1R,4S)-1-(4-fluorophenyl)-4-hydroxy-2-methyl-6-propylcyclohexyl]acetic acid?
The canonical SMILES for 2-[(1R,4S)-1-(4-fluorophenyl)-4-hydroxy-2-methyl-6-propylcyclohexyl]acetic acid is CCCC1C[C@@H](O)CC(C)[C@@]1(CC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-[(1R,4S)-1-(4-fluorophenyl)-4-hydroxy-2-methyl-6-propylcyclohexyl]acetic acid?
The InChIKey is MRIMZKVDGJXKIL-DGHFUHBMSA-N. The full InChI is InChI=1S/C18H25FO3/c1-3-4-14-10-16(20)9-12(2)18(14,11-17(21)22)13-5-7-15(19)8-6-13/h5-8,12,14,16,20H,3-4,9-11H2,1-2H3,(H,21,22)/t12?,14?,16-,18-/m0/s1.
What are the key properties of 2-[(1R,4S)-1-(4-fluorophenyl)-4-hydroxy-2-methyl-6-propylcyclohexyl]acetic acid?
2-[(1R,4S)-1-(4-fluorophenyl)-4-hydroxy-2-methyl-6-propylcyclohexyl]acetic acid has a molecular weight of 308.39 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S)-1-(4-fluorophenyl)-4-hydroxy-2-methyl-6-propylcyclohexyl]acetic acid is sourced from PubChem (CID 71128907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).