[3-[(3S)-3-fluorobutyl]phenyl]methyl 6-fluoropyridine-3-carboxylate

C17H17F2NO2 — CID 162416794

IUPAC[3-[(3S)-3-fluorobutyl]phenyl]methyl 6-fluoropyridine-3-carboxylate
SMILESC[C@H](F)CCc1cccc(COC(=O)c2ccc(F)nc2)c1
InChIInChI=1S/C17H17F2NO2/c1-12(18)5-6-13-3-2-4-14(9-13)11-22-17(21)15-7-8-16(19)20-10-15/h2-4,7-10,12H,5-6,11H2,1H3/t12-/m0/s1
InChIKeyWSCHXWLFMGMZQR-LBPRGKRZSA-N
MW305.32 g/mol
LogP3.87
Rot. Bonds6

About [3-[(3S)-3-fluorobutyl]phenyl]methyl 6-fluoropyridine-3-carboxylate

[3-[(3S)-3-fluorobutyl]phenyl]methyl 6-fluoropyridine-3-carboxylate (PubChem CID 162416794) has the molecular formula C17H17F2NO2 and a molecular weight of 305.32 g/mol. Its IUPAC name is [3-[(3S)-3-fluorobutyl]phenyl]methyl 6-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Name[3-[(3S)-3-fluorobutyl]phenyl]methyl 6-fluoropyridine-3-carboxylate
PubChem CID162416794
Molecular FormulaC17H17F2NO2
Molecular Weight305.32 g/mol
Exact Mass305.12
IUPAC Name[3-[(3S)-3-fluorobutyl]phenyl]methyl 6-fluoropyridine-3-carboxylate
SMILESC[C@H](F)CCc1cccc(COC(=O)c2ccc(F)nc2)c1
InChIInChI=1S/C17H17F2NO2/c1-12(18)5-6-13-3-2-4-14(9-13)11-22-17(21)15-7-8-16(19)20-10-15/h2-4,7-10,12H,5-6,11H2,1H3/t12-/m0/s1
InChIKeyWSCHXWLFMGMZQR-LBPRGKRZSA-N
XLogP3.87
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(3S)-3-fluorobutyl]phenyl]methyl 6-fluoropyridine-3-carboxylate?
The IUPAC name of [3-[(3S)-3-fluorobutyl]phenyl]methyl 6-fluoropyridine-3-carboxylate (CID 162416794) is [3-[(3S)-3-fluorobutyl]phenyl]methyl 6-fluoropyridine-3-carboxylate.
What is the SMILES notation for [3-[(3S)-3-fluorobutyl]phenyl]methyl 6-fluoropyridine-3-carboxylate?
The canonical SMILES for [3-[(3S)-3-fluorobutyl]phenyl]methyl 6-fluoropyridine-3-carboxylate is C[C@H](F)CCc1cccc(COC(=O)c2ccc(F)nc2)c1.
What is the InChIKey of [3-[(3S)-3-fluorobutyl]phenyl]methyl 6-fluoropyridine-3-carboxylate?
The InChIKey is WSCHXWLFMGMZQR-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17F2NO2/c1-12(18)5-6-13-3-2-4-14(9-13)11-22-17(21)15-7-8-16(19)20-10-15/h2-4,7-10,12H,5-6,11H2,1H3/t12-/m0/s1.
What are the key properties of [3-[(3S)-3-fluorobutyl]phenyl]methyl 6-fluoropyridine-3-carboxylate?
[3-[(3S)-3-fluorobutyl]phenyl]methyl 6-fluoropyridine-3-carboxylate has a molecular weight of 305.32 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3S)-3-fluorobutyl]phenyl]methyl 6-fluoropyridine-3-carboxylate is sourced from PubChem (CID 162416794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).