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

C15H18F4O3 — CID 58509551

IUPAC(3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid
SMILESCc1ccc(F)cc1C(C)(C)C[C@@](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)/t14-/m0/s1
InChIKeyWTUCYPKVZVOQTD-AWEZNQCLSA-N
MW322.30 g/mol
LogP3.57
Rot. Bonds5

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

(3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid (PubChem CID 58509551) has the molecular formula C15H18F4O3 and a molecular weight of 322.30 g/mol. Its IUPAC name is (3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid.

Molecular Properties

Compound Name(3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid
PubChem CID58509551
Molecular FormulaC15H18F4O3
Molecular Weight322.30 g/mol
Exact Mass322.12
IUPAC Name(3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid
SMILESCc1ccc(F)cc1C(C)(C)C[C@@](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)/t14-/m0/s1
InChIKeyWTUCYPKVZVOQTD-AWEZNQCLSA-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

(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;(3R)-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
CID 159888226
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2,4-dimethylpentan-2-ol
CID 91089694
4-(5-fluoro-2-methylphenyl)-4-methyl-2-oxopentanoic acid
CID 11379410
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pentan-2-ol
CID 67132213
(2R)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol
CID 67132211
(3R)-5-(4-chloro-2-methylsulfanylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid
CID 68828116
methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 23584372
methyl 5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 71210621
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-(pyridin-2-ylmethyl)pentan-2-ol
CID 71146377
N-[3,5-bis(trifluoromethyl)phenyl]-5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanamide
CID 87313305
(Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol
CID 143024750
2-(4-benzyl-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl)-4-fluorophenol
CID 58959924

Frequently Asked Questions

What is the IUPAC name of (3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid?
The IUPAC name of (3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid (CID 58509551) is (3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid.
What is the SMILES notation for (3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid?
The canonical SMILES for (3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid is Cc1ccc(F)cc1C(C)(C)C[C@@](O)(CC(=O)O)C(F)(F)F.
What is the InChIKey of (3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid?
The InChIKey is WTUCYPKVZVOQTD-AWEZNQCLSA-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)/t14-/m0/s1.
What are the key properties of (3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid?
(3R)-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 (3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid is sourced from PubChem (CID 58509551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).