methyl 3-[(5-chloro-2-fluorophenyl)methyl]pyridine-4-carboxylate

C14H11ClFNO2 — CID 10850318

IUPACmethyl 3-[(5-chloro-2-fluorophenyl)methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1Cc1cc(Cl)ccc1F
InChIInChI=1S/C14H11ClFNO2/c1-19-14(18)12-4-5-17-8-10(12)6-9-7-11(15)2-3-13(9)16/h2-5,7-8H,6H2,1H3
InChIKeyAXXDFJYBGPWGAH-UHFFFAOYSA-N
MW279.70 g/mol
LogP3.25
Rot. Bonds3

About methyl 3-[(5-chloro-2-fluorophenyl)methyl]pyridine-4-carboxylate

methyl 3-[(5-chloro-2-fluorophenyl)methyl]pyridine-4-carboxylate (PubChem CID 10850318) has the molecular formula C14H11ClFNO2 and a molecular weight of 279.70 g/mol. Its IUPAC name is methyl 3-[(5-chloro-2-fluorophenyl)methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(5-chloro-2-fluorophenyl)methyl]pyridine-4-carboxylate
PubChem CID10850318
Molecular FormulaC14H11ClFNO2
Molecular Weight279.70 g/mol
Exact Mass279.05
IUPAC Namemethyl 3-[(5-chloro-2-fluorophenyl)methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1Cc1cc(Cl)ccc1F
InChIInChI=1S/C14H11ClFNO2/c1-19-14(18)12-4-5-17-8-10(12)6-9-7-11(15)2-3-13(9)16/h2-5,7-8H,6H2,1H3
InChIKeyAXXDFJYBGPWGAH-UHFFFAOYSA-N
XLogP3.25
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-chloro-2-fluorophenyl)methyl]pyridine-4-carboxylate?
The IUPAC name of methyl 3-[(5-chloro-2-fluorophenyl)methyl]pyridine-4-carboxylate (CID 10850318) is methyl 3-[(5-chloro-2-fluorophenyl)methyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-[(5-chloro-2-fluorophenyl)methyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-[(5-chloro-2-fluorophenyl)methyl]pyridine-4-carboxylate is COC(=O)c1ccncc1Cc1cc(Cl)ccc1F.
What is the InChIKey of methyl 3-[(5-chloro-2-fluorophenyl)methyl]pyridine-4-carboxylate?
The InChIKey is AXXDFJYBGPWGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO2/c1-19-14(18)12-4-5-17-8-10(12)6-9-7-11(15)2-3-13(9)16/h2-5,7-8H,6H2,1H3.
What are the key properties of methyl 3-[(5-chloro-2-fluorophenyl)methyl]pyridine-4-carboxylate?
methyl 3-[(5-chloro-2-fluorophenyl)methyl]pyridine-4-carboxylate has a molecular weight of 279.70 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-chloro-2-fluorophenyl)methyl]pyridine-4-carboxylate is sourced from PubChem (CID 10850318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).