methyl 2-fluoro-4-[(pyridin-3-ylamino)methyl]benzoate

C14H13FN2O2 — CID 126507621

IUPACmethyl 2-fluoro-4-[(pyridin-3-ylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2cccnc2)cc1F
InChIInChI=1S/C14H13FN2O2/c1-19-14(18)12-5-4-10(7-13(12)15)8-17-11-3-2-6-16-9-11/h2-7,9,17H,8H2,1H3
InChIKeyXWZKCXUNJVEHAA-UHFFFAOYSA-N
MW260.27 g/mol
LogP2.62
Rot. Bonds4

About methyl 2-fluoro-4-[(pyridin-3-ylamino)methyl]benzoate

methyl 2-fluoro-4-[(pyridin-3-ylamino)methyl]benzoate (PubChem CID 126507621) has the molecular formula C14H13FN2O2 and a molecular weight of 260.27 g/mol. Its IUPAC name is methyl 2-fluoro-4-[(pyridin-3-ylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[(pyridin-3-ylamino)methyl]benzoate
PubChem CID126507621
Molecular FormulaC14H13FN2O2
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC Namemethyl 2-fluoro-4-[(pyridin-3-ylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2cccnc2)cc1F
InChIInChI=1S/C14H13FN2O2/c1-19-14(18)12-5-4-10(7-13(12)15)8-17-11-3-2-6-16-9-11/h2-7,9,17H,8H2,1H3
InChIKeyXWZKCXUNJVEHAA-UHFFFAOYSA-N
XLogP2.62
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-fluoro-4-[(3-methylanilino)methyl]benzoate
CID 106699466
methyl 4-[(3,4-dichloroanilino)methyl]-2-fluorobenzoate
CID 106699545
methyl 2-fluoro-4-pyridin-3-ylbenzoate
CID 46317431
methyl 4-[(2,6-dibromoanilino)methyl]-2-fluorobenzoate
CID 107601031
methyl 2-fluoro-4-[(2-methylanilino)methyl]benzoate
CID 106699598
3-[[(3-fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]methyl]pyridine
CID 126507991
methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate
CID 106699571
methyl 4-[(3-bromo-4-chloroanilino)methyl]-2-fluorobenzoate
CID 106700212
methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate
CID 106700478
4-(aminomethyl)-2-fluoro-N-pyridin-3-ylbenzamide
CID 70655233
methyl 6-[(3-fluoro-4-pyridin-3-yloxyphenyl)methylamino]pyridazine-3-carboxylate
CID 133274466
methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate
CID 106699486

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[(pyridin-3-ylamino)methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[(pyridin-3-ylamino)methyl]benzoate (CID 126507621) is methyl 2-fluoro-4-[(pyridin-3-ylamino)methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[(pyridin-3-ylamino)methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[(pyridin-3-ylamino)methyl]benzoate is COC(=O)c1ccc(CNc2cccnc2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[(pyridin-3-ylamino)methyl]benzoate?
The InChIKey is XWZKCXUNJVEHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2/c1-19-14(18)12-5-4-10(7-13(12)15)8-17-11-3-2-6-16-9-11/h2-7,9,17H,8H2,1H3.
What are the key properties of methyl 2-fluoro-4-[(pyridin-3-ylamino)methyl]benzoate?
methyl 2-fluoro-4-[(pyridin-3-ylamino)methyl]benzoate has a molecular weight of 260.27 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[(pyridin-3-ylamino)methyl]benzoate is sourced from PubChem (CID 126507621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).