3-(4-boronophenyl)propanoic acid;1-bromo-4-(trifluoromethyl)benzene;3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid

C32H30BBrF6O6 — CID 158684279

IUPAC3-(4-boronophenyl)propanoic acid;1-bromo-4-(trifluoromethyl)benzene;3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid
SMILESFC(F)(F)c1ccc(Br)cc1.O=C(O)CCC1(C(F)(F)F)C=CC(c2ccccc2)=CC1.O=C(O)CCc1ccc(B(O)O)cc1
InChIInChI=1S/C16H15F3O2.C9H11BO4.C7H4BrF3/c17-16(18,19)15(11-8-14(20)21)9-6-13(7-10-15)12-4-2-1-3-5-12;11-9(12)6-3-7-1-4-8(5-2-7)10(13)14;8-6-3-1-5(2-4-6)7(9,10)11/h1-7,9H,8,10-11H2,(H,20,21);1-2,4-5,13-14H,3,6H2,(H,11,12);1-4H
InChIKeyIFNMMDDUSGWMGO-UHFFFAOYSA-N
MW715.29 g/mol
LogP7.29
Rot. Bonds8

About 3-(4-boronophenyl)propanoic acid;1-bromo-4-(trifluoromethyl)benzene;3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid

3-(4-boronophenyl)propanoic acid;1-bromo-4-(trifluoromethyl)benzene;3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid (PubChem CID 158684279) has the molecular formula C32H30BBrF6O6 and a molecular weight of 715.29 g/mol. Its IUPAC name is 3-(4-boronophenyl)propanoic acid;1-bromo-4-(trifluoromethyl)benzene;3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid.

Molecular Properties

Compound Name3-(4-boronophenyl)propanoic acid;1-bromo-4-(trifluoromethyl)benzene;3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid
PubChem CID158684279
Molecular FormulaC32H30BBrF6O6
Molecular Weight715.29 g/mol
Exact Mass714.12
IUPAC Name3-(4-boronophenyl)propanoic acid;1-bromo-4-(trifluoromethyl)benzene;3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid
SMILESFC(F)(F)c1ccc(Br)cc1.O=C(O)CCC1(C(F)(F)F)C=CC(c2ccccc2)=CC1.O=C(O)CCc1ccc(B(O)O)cc1
InChIInChI=1S/C16H15F3O2.C9H11BO4.C7H4BrF3/c17-16(18,19)15(11-8-14(20)21)9-6-13(7-10-15)12-4-2-1-3-5-12;11-9(12)6-3-7-1-4-8(5-2-7)10(13)14;8-6-3-1-5(2-4-6)7(9,10)11/h1-7,9H,8,10-11H2,(H,20,21);1-2,4-5,13-14H,3,6H2,(H,11,12);1-4H
InChIKeyIFNMMDDUSGWMGO-UHFFFAOYSA-N
XLogP7.29
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.29
LogP ≤ 57.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-(trifluoromethyl)benzene;[4-(trifluoromethyl)phenyl]boronic acid
CID 159303524
1-bromo-4-dimethylphosphorylbenzene;1-[2-[4-(4-dimethylphosphorylphenyl)phenyl]ethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.1]heptane;3-[4-(4-dimethylphosphorylphenyl)phenyl]propanoic acid;[4-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.1]heptan-1-yl)ethyl]phenyl]boronic acid
CID 158741584
methyl 2-amino-3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate;hydrochloride
CID 174654867
3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 94303681
2-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid
CID 170991718
3-[4-(N-[4-(2-carboxyethyl)-4-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)phenyl]propanoic acid
CID 163836371
4-phenyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 62115398
6-methylcyclohepta-1,4,6-triene-1-carbonitrile;3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 143209681
3-[1-(5-heptyl-2-pyridinyl)-4-phenylcyclohexa-2,4-dien-1-yl]propanoic acid
CID 70192845
2-[[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
CID 174487988
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
N-hydroxy-2-phenyl-2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetamide
CID 174606849

Frequently Asked Questions

What is the IUPAC name of 3-(4-boronophenyl)propanoic acid;1-bromo-4-(trifluoromethyl)benzene;3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid?
The IUPAC name of 3-(4-boronophenyl)propanoic acid;1-bromo-4-(trifluoromethyl)benzene;3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid (CID 158684279) is 3-(4-boronophenyl)propanoic acid;1-bromo-4-(trifluoromethyl)benzene;3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid.
What is the SMILES notation for 3-(4-boronophenyl)propanoic acid;1-bromo-4-(trifluoromethyl)benzene;3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid?
The canonical SMILES for 3-(4-boronophenyl)propanoic acid;1-bromo-4-(trifluoromethyl)benzene;3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid is FC(F)(F)c1ccc(Br)cc1.O=C(O)CCC1(C(F)(F)F)C=CC(c2ccccc2)=CC1.O=C(O)CCc1ccc(B(O)O)cc1.
What is the InChIKey of 3-(4-boronophenyl)propanoic acid;1-bromo-4-(trifluoromethyl)benzene;3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid?
The InChIKey is IFNMMDDUSGWMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O2.C9H11BO4.C7H4BrF3/c17-16(18,19)15(11-8-14(20)21)9-6-13(7-10-15)12-4-2-1-3-5-12;11-9(12)6-3-7-1-4-8(5-2-7)10(13)14;8-6-3-1-5(2-4-6)7(9,10)11/h1-7,9H,8,10-11H2,(H,20,21);1-2,4-5,13-14H,3,6H2,(H,11,12);1-4H.
What are the key properties of 3-(4-boronophenyl)propanoic acid;1-bromo-4-(trifluoromethyl)benzene;3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid?
3-(4-boronophenyl)propanoic acid;1-bromo-4-(trifluoromethyl)benzene;3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid has a molecular weight of 715.29 g/mol, XLogP of 7.29, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-boronophenyl)propanoic acid;1-bromo-4-(trifluoromethyl)benzene;3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid is sourced from PubChem (CID 158684279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).