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

C22H20F4O2 — CID 70178301

IUPAC2-fluoro-4-(4-prop-2-enylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid
SMILESC=CCC1CCC(c2ccc(C(=O)O)c(F)c2-c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C22H20F4O2/c1-2-3-12-4-6-13(7-5-12)15-8-9-16(22(27)28)20(25)19(15)14-10-17(23)21(26)18(24)11-14/h2,8-13H,1,3-7H2,(H,27,28)
InChIKeyUXMITUCNQRFTGT-UHFFFAOYSA-N
MW392.39 g/mol
LogP6.46
Rot. Bonds5

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

2-fluoro-4-(4-prop-2-enylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid (PubChem CID 70178301) has the molecular formula C22H20F4O2 and a molecular weight of 392.39 g/mol. Its IUPAC name is 2-fluoro-4-(4-prop-2-enylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(4-prop-2-enylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid
PubChem CID70178301
Molecular FormulaC22H20F4O2
Molecular Weight392.39 g/mol
Exact Mass392.14
IUPAC Name2-fluoro-4-(4-prop-2-enylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid
SMILESC=CCC1CCC(c2ccc(C(=O)O)c(F)c2-c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C22H20F4O2/c1-2-3-12-4-6-13(7-5-12)15-8-9-16(22(27)28)20(25)19(15)14-10-17(23)21(26)18(24)11-14/h2,8-13H,1,3-7H2,(H,27,28)
InChIKeyUXMITUCNQRFTGT-UHFFFAOYSA-N
XLogP6.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.39
LogP ≤ 56.46
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-(4-prop-2-enylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid?
The IUPAC name of 2-fluoro-4-(4-prop-2-enylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid (CID 70178301) is 2-fluoro-4-(4-prop-2-enylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(4-prop-2-enylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid?
The canonical SMILES for 2-fluoro-4-(4-prop-2-enylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid is C=CCC1CCC(c2ccc(C(=O)O)c(F)c2-c2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-4-(4-prop-2-enylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid?
The InChIKey is UXMITUCNQRFTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4O2/c1-2-3-12-4-6-13(7-5-12)15-8-9-16(22(27)28)20(25)19(15)14-10-17(23)21(26)18(24)11-14/h2,8-13H,1,3-7H2,(H,27,28).
What are the key properties of 2-fluoro-4-(4-prop-2-enylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid?
2-fluoro-4-(4-prop-2-enylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid has a molecular weight of 392.39 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-prop-2-enylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid is sourced from PubChem (CID 70178301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).