2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C17H15F3O5 — CID 151837594

IUPAC2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1C(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15F3O5/c1-16(15(24)25)7-3-6-11(14(22)23)12(16)13(21)9-4-2-5-10(8-9)17(18,19)20/h2-8,12-13,21H,1H3,(H,22,23)(H,24,25)
InChIKeySFZGAFYTMSFPMT-UHFFFAOYSA-N
MW356.30 g/mol
LogP3.03
Rot. Bonds4

About 2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 151837594) has the molecular formula C17H15F3O5 and a molecular weight of 356.30 g/mol. Its IUPAC name is 2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID151837594
Molecular FormulaC17H15F3O5
Molecular Weight356.30 g/mol
Exact Mass356.09
IUPAC Name2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1C(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15F3O5/c1-16(15(24)25)7-3-6-11(14(22)23)12(16)13(21)9-4-2-5-10(8-9)17(18,19)20/h2-8,12-13,21H,1H3,(H,22,23)(H,24,25)
InChIKeySFZGAFYTMSFPMT-UHFFFAOYSA-N
XLogP3.03
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 62396852
3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol
CID 63890426
2-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 82085380
3,4-dihydroxy-4-[3-(trifluoromethyl)phenyl]butan-2-one
CID 71379717
cyclobutyl-[3-(trifluoromethyl)phenyl]methanol
CID 64986539
1-phenyl-1-[3-(trifluoromethyl)phenyl]propan-2-one
CID 70513343
4-hydroxy-2,3-dimethyl-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 79414458
piperidin-4-yl-[3-(trifluoromethyl)phenyl]methanol
CID 11392289
4-propan-2-ylcyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]propanoic acid
CID 123669891
3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 57455752
2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]furan-3-carboxylic acid
CID 107432177
2-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanol
CID 62791843

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 151837594) is 2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CC=C(C(=O)O)C1C(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is SFZGAFYTMSFPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O5/c1-16(15(24)25)7-3-6-11(14(22)23)12(16)13(21)9-4-2-5-10(8-9)17(18,19)20/h2-8,12-13,21H,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 356.30 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 151837594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).