methyl 4-(3,5-dicyclopropyl-N-methylanilino)-2-fluorobenzoate

C21H22FNO2 — CID 156776239

IUPACmethyl 4-(3,5-dicyclopropyl-N-methylanilino)-2-fluorobenzoate
SMILESCOC(=O)c1ccc(N(C)c2cc(C3CC3)cc(C3CC3)c2)cc1F
InChIInChI=1S/C21H22FNO2/c1-23(17-7-8-19(20(22)12-17)21(24)25-2)18-10-15(13-3-4-13)9-16(11-18)14-5-6-14/h7-14H,3-6H2,1-2H3
InChIKeyNQNXXJXTOFIXGR-UHFFFAOYSA-N
MW339.41 g/mol
LogP5.14
Rot. Bonds5

About methyl 4-(3,5-dicyclopropyl-N-methylanilino)-2-fluorobenzoate

methyl 4-(3,5-dicyclopropyl-N-methylanilino)-2-fluorobenzoate (PubChem CID 156776239) has the molecular formula C21H22FNO2 and a molecular weight of 339.41 g/mol. Its IUPAC name is methyl 4-(3,5-dicyclopropyl-N-methylanilino)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(3,5-dicyclopropyl-N-methylanilino)-2-fluorobenzoate
PubChem CID156776239
Molecular FormulaC21H22FNO2
Molecular Weight339.41 g/mol
Exact Mass339.16
IUPAC Namemethyl 4-(3,5-dicyclopropyl-N-methylanilino)-2-fluorobenzoate
SMILESCOC(=O)c1ccc(N(C)c2cc(C3CC3)cc(C3CC3)c2)cc1F
InChIInChI=1S/C21H22FNO2/c1-23(17-7-8-19(20(22)12-17)21(24)25-2)18-10-15(13-3-4-13)9-16(11-18)14-5-6-14/h7-14H,3-6H2,1-2H3
InChIKeyNQNXXJXTOFIXGR-UHFFFAOYSA-N
XLogP5.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.41
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(3,5-dicyclopropyl-N-methylanilino)benzoate
CID 156776197
4-(3,5-dicyclopropyl-N-methylanilino)-2-methylbenzoic acid
CID 156776205
methyl 5-cyclopropyl-2-fluorobenzoate
CID 126696591
methyl 4-(4,4-difluorocyclohexyl)-2-fluorobenzoate
CID 90436246
methyl 4-[2-azabicyclo[3.2.0]heptan-5-yl(methyl)amino]-2-fluorobenzoate
CID 177335095
methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzoate
CID 176578719
methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzoate
CID 155600633
4-(3,5-dicyclopropyl-N-methylanilino)-3-fluorobenzoic acid
CID 156776193
methyl 4-[[cyclobutylmethyl(methyl)amino]methyl]-2-fluorobenzoate
CID 103749430
methyl 2-fluoro-4-[[methyl(piperidin-4-yl)amino]methyl]benzoate
CID 106699120
methyl 4-[(1-cyclohexylethylamino)methyl]-2-fluorobenzoate
CID 104577551
methyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate
CID 106700239

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-dicyclopropyl-N-methylanilino)-2-fluorobenzoate?
The IUPAC name of methyl 4-(3,5-dicyclopropyl-N-methylanilino)-2-fluorobenzoate (CID 156776239) is methyl 4-(3,5-dicyclopropyl-N-methylanilino)-2-fluorobenzoate.
What is the SMILES notation for methyl 4-(3,5-dicyclopropyl-N-methylanilino)-2-fluorobenzoate?
The canonical SMILES for methyl 4-(3,5-dicyclopropyl-N-methylanilino)-2-fluorobenzoate is COC(=O)c1ccc(N(C)c2cc(C3CC3)cc(C3CC3)c2)cc1F.
What is the InChIKey of methyl 4-(3,5-dicyclopropyl-N-methylanilino)-2-fluorobenzoate?
The InChIKey is NQNXXJXTOFIXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO2/c1-23(17-7-8-19(20(22)12-17)21(24)25-2)18-10-15(13-3-4-13)9-16(11-18)14-5-6-14/h7-14H,3-6H2,1-2H3.
What are the key properties of methyl 4-(3,5-dicyclopropyl-N-methylanilino)-2-fluorobenzoate?
methyl 4-(3,5-dicyclopropyl-N-methylanilino)-2-fluorobenzoate has a molecular weight of 339.41 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-dicyclopropyl-N-methylanilino)-2-fluorobenzoate is sourced from PubChem (CID 156776239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).