(2R)-4-[3-tert-butyl-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid

C17H23F3O3 — CID 165028153

IUPAC(2R)-4-[3-tert-butyl-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid
SMILESCC(C)(C)c1cc(CC[C@](C)(CO)C(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C17H23F3O3/c1-15(2,3)13-9-11(5-6-12(13)17(18,19)20)7-8-16(4,10-21)14(22)23/h5-6,9,21H,7-8,10H2,1-4H3,(H,22,23)/t16-/m1/s1
InChIKeyCMMHPGGELPEZMY-MRXNPFEDSA-N
MW332.36 g/mol
LogP4.02
Rot. Bonds5

About (2R)-4-[3-tert-butyl-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid

(2R)-4-[3-tert-butyl-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid (PubChem CID 165028153) has the molecular formula C17H23F3O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is (2R)-4-[3-tert-butyl-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-4-[3-tert-butyl-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid
PubChem CID165028153
Molecular FormulaC17H23F3O3
Molecular Weight332.36 g/mol
Exact Mass332.16
IUPAC Name(2R)-4-[3-tert-butyl-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid
SMILESCC(C)(C)c1cc(CC[C@](C)(CO)C(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C17H23F3O3/c1-15(2,3)13-9-11(5-6-12(13)17(18,19)20)7-8-16(4,10-21)14(22)23/h5-6,9,21H,7-8,10H2,1-4H3,(H,22,23)/t16-/m1/s1
InChIKeyCMMHPGGELPEZMY-MRXNPFEDSA-N
XLogP4.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,4aS,10aR)-1-(hydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 53820179
alpha,alpha-Dimethyl-4-(trifluoromethyl)benzenepropanoic acid
CID 62738503
4-(2,5-Dimethylphenyl)butanoic acid
CID 15071
(1S,4aS,10aR)-1-(hydroxymethyl)-4a-methyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 145979199
4-(3,4-Dimethylphenyl)butyric acid
CID 231992
3-(2,4-dimethylphenyl)propanoic Acid
CID 3870217
(4R)-6-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4-hydroxyoxan-2-one
CID 44296013
2,2-Dimethyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 55106721
3-Methyl-3-[4-(trifluoromethyl)phenyl]butanoic acid
CID 80503639
(15S)-16-Hydroxyabieta-8,11,13-Trien-19-Oic Acid
CID 72705062
(1S,4aS,10aR)-7-[(2R)-1-hydroxypropan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 72705063
4-(2,4-Dimethylphenyl)butanoic acid
CID 294649

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[3-tert-butyl-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid?
The IUPAC name of (2R)-4-[3-tert-butyl-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid (CID 165028153) is (2R)-4-[3-tert-butyl-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid.
What is the SMILES notation for (2R)-4-[3-tert-butyl-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid?
The canonical SMILES for (2R)-4-[3-tert-butyl-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid is CC(C)(C)c1cc(CC[C@](C)(CO)C(=O)O)ccc1C(F)(F)F.
What is the InChIKey of (2R)-4-[3-tert-butyl-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid?
The InChIKey is CMMHPGGELPEZMY-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H23F3O3/c1-15(2,3)13-9-11(5-6-12(13)17(18,19)20)7-8-16(4,10-21)14(22)23/h5-6,9,21H,7-8,10H2,1-4H3,(H,22,23)/t16-/m1/s1.
What are the key properties of (2R)-4-[3-tert-butyl-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid?
(2R)-4-[3-tert-butyl-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid has a molecular weight of 332.36 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[3-tert-butyl-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid is sourced from PubChem (CID 165028153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).