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

C14H11ClFNO2 — CID 139512263

IUPACmethyl 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(Cc2cc(F)cc(Cl)c2)cn1
InChIInChI=1S/C14H11ClFNO2/c1-19-14(18)13-3-2-9(8-17-13)4-10-5-11(15)7-12(16)6-10/h2-3,5-8H,4H2,1H3
InChIKeyLBLQJTYZRKXGTH-UHFFFAOYSA-N
MW279.70 g/mol
LogP3.25
Rot. Bonds3

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

methyl 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate (PubChem CID 139512263) has the molecular formula C14H11ClFNO2 and a molecular weight of 279.70 g/mol. Its IUPAC name is methyl 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate
PubChem CID139512263
Molecular FormulaC14H11ClFNO2
Molecular Weight279.70 g/mol
Exact Mass279.05
IUPAC Namemethyl 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(Cc2cc(F)cc(Cl)c2)cn1
InChIInChI=1S/C14H11ClFNO2/c1-19-14(18)13-3-2-9(8-17-13)4-10-5-11(15)7-12(16)6-10/h2-3,5-8H,4H2,1H3
InChIKeyLBLQJTYZRKXGTH-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 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate (CID 139512263) is methyl 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate is COC(=O)c1ccc(Cc2cc(F)cc(Cl)c2)cn1.
What is the InChIKey of methyl 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate?
The InChIKey is LBLQJTYZRKXGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO2/c1-19-14(18)13-3-2-9(8-17-13)4-10-5-11(15)7-12(16)6-10/h2-3,5-8H,4H2,1H3.
What are the key properties of methyl 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate?
methyl 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-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 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate is sourced from PubChem (CID 139512263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).