4-(3,5-dicyclopropyl-N-methylanilino)-3-fluorobenzoic acid

C20H20FNO2 — CID 156776193

IUPAC4-(3,5-dicyclopropyl-N-methylanilino)-3-fluorobenzoic acid
SMILESCN(c1cc(C2CC2)cc(C2CC2)c1)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C20H20FNO2/c1-22(19-7-6-14(20(23)24)11-18(19)21)17-9-15(12-2-3-12)8-16(10-17)13-4-5-13/h6-13H,2-5H2,1H3,(H,23,24)
InChIKeyWYICNFBWJVKAIM-UHFFFAOYSA-N
MW325.38 g/mol
LogP5.05
Rot. Bonds5

About 4-(3,5-dicyclopropyl-N-methylanilino)-3-fluorobenzoic acid

4-(3,5-dicyclopropyl-N-methylanilino)-3-fluorobenzoic acid (PubChem CID 156776193) has the molecular formula C20H20FNO2 and a molecular weight of 325.38 g/mol. Its IUPAC name is 4-(3,5-dicyclopropyl-N-methylanilino)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(3,5-dicyclopropyl-N-methylanilino)-3-fluorobenzoic acid
PubChem CID156776193
Molecular FormulaC20H20FNO2
Molecular Weight325.38 g/mol
Exact Mass325.15
IUPAC Name4-(3,5-dicyclopropyl-N-methylanilino)-3-fluorobenzoic acid
SMILESCN(c1cc(C2CC2)cc(C2CC2)c1)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C20H20FNO2/c1-22(19-7-6-14(20(23)24)11-18(19)21)17-9-15(12-2-3-12)8-16(10-17)13-4-5-13/h6-13H,2-5H2,1H3,(H,23,24)
InChIKeyWYICNFBWJVKAIM-UHFFFAOYSA-N
XLogP5.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.38
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dicyclopropyl-N-methylanilino)-3-fluorobenzoic acid?
The IUPAC name of 4-(3,5-dicyclopropyl-N-methylanilino)-3-fluorobenzoic acid (CID 156776193) is 4-(3,5-dicyclopropyl-N-methylanilino)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(3,5-dicyclopropyl-N-methylanilino)-3-fluorobenzoic acid?
The canonical SMILES for 4-(3,5-dicyclopropyl-N-methylanilino)-3-fluorobenzoic acid is CN(c1cc(C2CC2)cc(C2CC2)c1)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-(3,5-dicyclopropyl-N-methylanilino)-3-fluorobenzoic acid?
The InChIKey is WYICNFBWJVKAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO2/c1-22(19-7-6-14(20(23)24)11-18(19)21)17-9-15(12-2-3-12)8-16(10-17)13-4-5-13/h6-13H,2-5H2,1H3,(H,23,24).
What are the key properties of 4-(3,5-dicyclopropyl-N-methylanilino)-3-fluorobenzoic acid?
4-(3,5-dicyclopropyl-N-methylanilino)-3-fluorobenzoic acid has a molecular weight of 325.38 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dicyclopropyl-N-methylanilino)-3-fluorobenzoic acid is sourced from PubChem (CID 156776193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).