methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate

C15H15FN2O2 — CID 43684479

IUPACmethyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate
SMILESCOC(=O)c1ccc(F)c(NC(C)c2cccnc2)c1
InChIInChI=1S/C15H15FN2O2/c1-10(12-4-3-7-17-9-12)18-14-8-11(15(19)20-2)5-6-13(14)16/h3-10,18H,1-2H3
InChIKeyALUDUAOCZZEZKS-UHFFFAOYSA-N
MW274.30 g/mol
LogP3.18
Rot. Bonds4

About methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate

methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate (PubChem CID 43684479) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate
PubChem CID43684479
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Namemethyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate
SMILESCOC(=O)c1ccc(F)c(NC(C)c2cccnc2)c1
InChIInChI=1S/C15H15FN2O2/c1-10(12-4-3-7-17-9-12)18-14-8-11(15(19)20-2)5-6-13(14)16/h3-10,18H,1-2H3
InChIKeyALUDUAOCZZEZKS-UHFFFAOYSA-N
XLogP3.18
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[1-(4-chlorophenyl)ethylamino]-4-fluorobenzoate
CID 43684447
2-fluoro-N-(1-pyridin-3-ylethyl)aniline
CID 43194891
methyl 4-fluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]benzoate
CID 64993515
3,4-difluoro-N-(1-pyridin-3-ylethyl)benzamide
CID 110724487
4-fluoro-3-[1-(3-methoxyphenyl)ethylamino]benzoic acid
CID 43728194
methyl 3-methyl-4-(1-pyridin-3-ylethylsulfamoyl)benzoate
CID 49454216
3-amino-N-methyl-4-(1-pyridin-3-ylethylamino)benzamide
CID 82988367
methyl 6-(1-pyridin-3-ylethylamino)pyrazine-2-carboxylate
CID 66457684
N-[2-fluoro-5-(1-pyridin-3-ylethylamino)phenyl]methanesulfonamide
CID 43731864
methyl 4-methyl-3-[1-(5-phenyl-3-pyridinyl)ethylamino]benzoate
CID 175335587
4-amino-N-ethyl-3-(1-pyridin-3-ylethylamino)benzamide
CID 63360788
3,4,5-trifluoro-N-(1-pyridin-3-ylethyl)aniline
CID 62810175

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate?
The IUPAC name of methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate (CID 43684479) is methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate.
What is the SMILES notation for methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate?
The canonical SMILES for methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate is COC(=O)c1ccc(F)c(NC(C)c2cccnc2)c1.
What is the InChIKey of methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate?
The InChIKey is ALUDUAOCZZEZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-10(12-4-3-7-17-9-12)18-14-8-11(15(19)20-2)5-6-13(14)16/h3-10,18H,1-2H3.
What are the key properties of methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate?
methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate has a molecular weight of 274.30 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate is sourced from PubChem (CID 43684479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).