4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoic acid

C20H18F3NO3 — CID 123361709

IUPAC4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoic acid
SMILESCC(C(C(=O)O)c1ccc(Cn2cc3ccccc3c2O)cc1)C(F)(F)F
InChIInChI=1S/C20H18F3NO3/c1-12(20(21,22)23)17(19(26)27)14-8-6-13(7-9-14)10-24-11-15-4-2-3-5-16(15)18(24)25/h2-9,11-12,17,25H,10H2,1H3,(H,26,27)
InChIKeyDQKOXCAOKBMJTJ-UHFFFAOYSA-N
MW377.36 g/mol
LogP4.76
Rot. Bonds5

About 4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoic acid

4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoic acid (PubChem CID 123361709) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoic acid
PubChem CID123361709
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Name4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoic acid
SMILESCC(C(C(=O)O)c1ccc(Cn2cc3ccccc3c2O)cc1)C(F)(F)F
InChIInChI=1S/C20H18F3NO3/c1-12(20(21,22)23)17(19(26)27)14-8-6-13(7-9-14)10-24-11-15-4-2-3-5-16(15)18(24)25/h2-9,11-12,17,25H,10H2,1H3,(H,26,27)
InChIKeyDQKOXCAOKBMJTJ-UHFFFAOYSA-N
XLogP4.76
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoic acid with MolForge

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Related Compounds

6-Fluoro-2-[(4-fluorophenyl)methyl]-7-methylisoindol-1-ol
CID 90705871
2-[(4-Fluorophenyl)methyl]-7-iodoisoindol-1-ol
CID 90733817
2-[[4-(Trifluoromethyl)phenyl]methyl]isoindol-1-ol
CID 90773222
2-[3-(2,4-Difluorophenyl)propyl]isoindol-1-ol
CID 90794714
2-Benzyl-6-fluoroisoindol-1-ol
CID 90795823
2-[3-[3-(Trifluoromethyl)phenyl]propyl]isoindol-1-ol
CID 90805338
2-(Cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methylisoindol-1-ol
CID 90838048
4-[(5-Fluoro-1-hydroxy-7-methylisoindol-2-yl)methyl]benzonitrile
CID 90838411
5-Fluoro-7-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]isoindol-1-ol
CID 90878820
5-Fluoro-7-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]isoindol-1-ol
CID 90893129
7-Methyl-5-pyridin-3-yl-2-(2,2,2-trifluoroethyl)isoindol-1-ol
CID 90898006
Methyl 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylate
CID 90957439

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoic acid?
The IUPAC name of 4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoic acid (CID 123361709) is 4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoic acid is CC(C(C(=O)O)c1ccc(Cn2cc3ccccc3c2O)cc1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoic acid?
The InChIKey is DQKOXCAOKBMJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3/c1-12(20(21,22)23)17(19(26)27)14-8-6-13(7-9-14)10-24-11-15-4-2-3-5-16(15)18(24)25/h2-9,11-12,17,25H,10H2,1H3,(H,26,27).
What are the key properties of 4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoic acid?
4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoic acid has a molecular weight of 377.36 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 123361709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).