2-fluoro-4-prop-2-enyl-3-(3,4,5-trifluorophenyl)benzoic acid

C16H10F4O2 — CID 70178854

IUPAC2-fluoro-4-prop-2-enyl-3-(3,4,5-trifluorophenyl)benzoic acid
SMILESC=CCc1ccc(C(=O)O)c(F)c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H10F4O2/c1-2-3-8-4-5-10(16(21)22)14(19)13(8)9-6-11(17)15(20)12(18)7-9/h2,4-7H,1,3H2,(H,21,22)
InChIKeyWTTXNYBIMPODJZ-UHFFFAOYSA-N
MW310.25 g/mol
LogP4.34
Rot. Bonds4

About 2-fluoro-4-prop-2-enyl-3-(3,4,5-trifluorophenyl)benzoic acid

2-fluoro-4-prop-2-enyl-3-(3,4,5-trifluorophenyl)benzoic acid (PubChem CID 70178854) has the molecular formula C16H10F4O2 and a molecular weight of 310.25 g/mol. Its IUPAC name is 2-fluoro-4-prop-2-enyl-3-(3,4,5-trifluorophenyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-prop-2-enyl-3-(3,4,5-trifluorophenyl)benzoic acid
PubChem CID70178854
Molecular FormulaC16H10F4O2
Molecular Weight310.25 g/mol
Exact Mass310.06
IUPAC Name2-fluoro-4-prop-2-enyl-3-(3,4,5-trifluorophenyl)benzoic acid
SMILESC=CCc1ccc(C(=O)O)c(F)c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H10F4O2/c1-2-3-8-4-5-10(16(21)22)14(19)13(8)9-6-11(17)15(20)12(18)7-9/h2,4-7H,1,3H2,(H,21,22)
InChIKeyWTTXNYBIMPODJZ-UHFFFAOYSA-N
XLogP4.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-prop-2-enyl-3-(3,4,5-trifluorophenyl)benzoic acid?
The IUPAC name of 2-fluoro-4-prop-2-enyl-3-(3,4,5-trifluorophenyl)benzoic acid (CID 70178854) is 2-fluoro-4-prop-2-enyl-3-(3,4,5-trifluorophenyl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-prop-2-enyl-3-(3,4,5-trifluorophenyl)benzoic acid?
The canonical SMILES for 2-fluoro-4-prop-2-enyl-3-(3,4,5-trifluorophenyl)benzoic acid is C=CCc1ccc(C(=O)O)c(F)c1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-fluoro-4-prop-2-enyl-3-(3,4,5-trifluorophenyl)benzoic acid?
The InChIKey is WTTXNYBIMPODJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4O2/c1-2-3-8-4-5-10(16(21)22)14(19)13(8)9-6-11(17)15(20)12(18)7-9/h2,4-7H,1,3H2,(H,21,22).
What are the key properties of 2-fluoro-4-prop-2-enyl-3-(3,4,5-trifluorophenyl)benzoic acid?
2-fluoro-4-prop-2-enyl-3-(3,4,5-trifluorophenyl)benzoic acid has a molecular weight of 310.25 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-prop-2-enyl-3-(3,4,5-trifluorophenyl)benzoic acid is sourced from PubChem (CID 70178854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).