5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid

C15H18F4O3 — CID 58509554

IUPAC5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid
SMILESCc1ccc(F)cc1C(C)(C)CC(O)(CC(=O)O)C(F)(F)F
InChIInChI=1S/C15H18F4O3/c1-9-4-5-10(16)6-11(9)13(2,3)8-14(22,7-12(20)21)15(17,18)19/h4-6,22H,7-8H2,1-3H3,(H,20,21)
InChIKeyWTUCYPKVZVOQTD-UHFFFAOYSA-N
MW322.30 g/mol
LogP3.57
Rot. Bonds5

About 5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid

5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid (PubChem CID 58509554) has the molecular formula C15H18F4O3 and a molecular weight of 322.30 g/mol. Its IUPAC name is 5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid.

Molecular Properties

Compound Name5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid
PubChem CID58509554
Molecular FormulaC15H18F4O3
Molecular Weight322.30 g/mol
Exact Mass322.12
IUPAC Name5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid
SMILESCc1ccc(F)cc1C(C)(C)CC(O)(CC(=O)O)C(F)(F)F
InChIInChI=1S/C15H18F4O3/c1-9-4-5-10(16)6-11(9)13(2,3)8-14(22,7-12(20)21)15(17,18)19/h4-6,22H,7-8H2,1-3H3,(H,20,21)
InChIKeyWTUCYPKVZVOQTD-UHFFFAOYSA-N
XLogP3.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 297435
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CID 244163
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CID 70992127
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CID 12423057
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CID 15284809
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Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid?
The IUPAC name of 5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid (CID 58509554) is 5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid.
What is the SMILES notation for 5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid?
The canonical SMILES for 5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid is Cc1ccc(F)cc1C(C)(C)CC(O)(CC(=O)O)C(F)(F)F.
What is the InChIKey of 5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid?
The InChIKey is WTUCYPKVZVOQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F4O3/c1-9-4-5-10(16)6-11(9)13(2,3)8-14(22,7-12(20)21)15(17,18)19/h4-6,22H,7-8H2,1-3H3,(H,20,21).
What are the key properties of 5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid?
5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid has a molecular weight of 322.30 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid is sourced from PubChem (CID 58509554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).