3-[2,3,3-trifluoro-1-(4-iodophenyl)prop-1-enyl]benzoic acid

C16H10F3IO2 — CID 175346694

IUPAC3-[2,3,3-trifluoro-1-(4-iodophenyl)prop-1-enyl]benzoic acid
SMILESO=C(O)c1cccc(C(=C(F)C(F)F)c2ccc(I)cc2)c1
InChIInChI=1S/C16H10F3IO2/c17-14(15(18)19)13(9-4-6-12(20)7-5-9)10-2-1-3-11(8-10)16(21)22/h1-8,15H,(H,21,22)
InChIKeySSALGQCBRVMJMG-UHFFFAOYSA-N
MW418.15 g/mol
LogP4.98
Rot. Bonds4

About 3-[2,3,3-trifluoro-1-(4-iodophenyl)prop-1-enyl]benzoic acid

3-[2,3,3-trifluoro-1-(4-iodophenyl)prop-1-enyl]benzoic acid (PubChem CID 175346694) has the molecular formula C16H10F3IO2 and a molecular weight of 418.15 g/mol. Its IUPAC name is 3-[2,3,3-trifluoro-1-(4-iodophenyl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name3-[2,3,3-trifluoro-1-(4-iodophenyl)prop-1-enyl]benzoic acid
PubChem CID175346694
Molecular FormulaC16H10F3IO2
Molecular Weight418.15 g/mol
Exact Mass417.97
IUPAC Name3-[2,3,3-trifluoro-1-(4-iodophenyl)prop-1-enyl]benzoic acid
SMILESO=C(O)c1cccc(C(=C(F)C(F)F)c2ccc(I)cc2)c1
InChIInChI=1S/C16H10F3IO2/c17-14(15(18)19)13(9-4-6-12(20)7-5-9)10-2-1-3-11(8-10)16(21)22/h1-8,15H,(H,21,22)
InChIKeySSALGQCBRVMJMG-UHFFFAOYSA-N
XLogP4.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.15
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,3-dicarboxylic acid;4-iodobenzamide
CID 175089771
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
benzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid
CID 23364686
4-iodobenzoic acid;nickel
CID 54603201
benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147
benzene-1,3-dicarboxylic acid;bis(oxovanadium)
CID 175058982
3-(1-fluoroethenyl)benzoic acid
CID 67591917

Frequently Asked Questions

What is the IUPAC name of 3-[2,3,3-trifluoro-1-(4-iodophenyl)prop-1-enyl]benzoic acid?
The IUPAC name of 3-[2,3,3-trifluoro-1-(4-iodophenyl)prop-1-enyl]benzoic acid (CID 175346694) is 3-[2,3,3-trifluoro-1-(4-iodophenyl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 3-[2,3,3-trifluoro-1-(4-iodophenyl)prop-1-enyl]benzoic acid?
The canonical SMILES for 3-[2,3,3-trifluoro-1-(4-iodophenyl)prop-1-enyl]benzoic acid is O=C(O)c1cccc(C(=C(F)C(F)F)c2ccc(I)cc2)c1.
What is the InChIKey of 3-[2,3,3-trifluoro-1-(4-iodophenyl)prop-1-enyl]benzoic acid?
The InChIKey is SSALGQCBRVMJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3IO2/c17-14(15(18)19)13(9-4-6-12(20)7-5-9)10-2-1-3-11(8-10)16(21)22/h1-8,15H,(H,21,22).
What are the key properties of 3-[2,3,3-trifluoro-1-(4-iodophenyl)prop-1-enyl]benzoic acid?
3-[2,3,3-trifluoro-1-(4-iodophenyl)prop-1-enyl]benzoic acid has a molecular weight of 418.15 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3,3-trifluoro-1-(4-iodophenyl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 175346694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).