cyclohexylmethyl 2-fluoropyridine-3-carboxylate

C13H16FNO2 — CID 107271838

IUPACcyclohexylmethyl 2-fluoropyridine-3-carboxylate
SMILESO=C(OCC1CCCCC1)c1cccnc1F
InChIInChI=1S/C13H16FNO2/c14-12-11(7-4-8-15-12)13(16)17-9-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2
InChIKeyIYYZZSGCVCIALB-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.96
Rot. Bonds3

About cyclohexylmethyl 2-fluoropyridine-3-carboxylate

cyclohexylmethyl 2-fluoropyridine-3-carboxylate (PubChem CID 107271838) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is cyclohexylmethyl 2-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 2-fluoropyridine-3-carboxylate
PubChem CID107271838
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Namecyclohexylmethyl 2-fluoropyridine-3-carboxylate
SMILESO=C(OCC1CCCCC1)c1cccnc1F
InChIInChI=1S/C13H16FNO2/c14-12-11(7-4-8-15-12)13(16)17-9-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2
InChIKeyIYYZZSGCVCIALB-UHFFFAOYSA-N
XLogP2.96
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.96
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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Related Compounds

oxan-2-ylmethyl 2-fluoropyridine-3-carboxylate
CID 107271843
cyclohexylmethyl 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55527421
cyclopentylmethyl 3-aminopyridine-2-carboxylate
CID 103993262
cycloheptyl-(2-fluoro-3-pyridinyl)methanone
CID 69292771
cyclohexylmethyl 2-amino-3-chlorobenzoate
CID 113333488
cyclohexylmethyl 4-amino-2-fluorobenzoate
CID 55125027
cyclohexylmethyl 1H-pyrrolo[3,2-b]pyridine-7-carboxylate
CID 154465972
cyclopentylmethyl 2-fluoro-5-methylbenzoate
CID 62958889
ethyl 2-[cyclopentylmethyl(methyl)amino]pyridine-3-carboxylate
CID 133469103
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572727
cyclohexylmethyl 2-(aminomethyl)pyridine-4-carboxylate
CID 113277656
cyclohexylmethyl 4-chloropyridine-2-carboxylate
CID 55032091

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 2-fluoropyridine-3-carboxylate?
The IUPAC name of cyclohexylmethyl 2-fluoropyridine-3-carboxylate (CID 107271838) is cyclohexylmethyl 2-fluoropyridine-3-carboxylate.
What is the SMILES notation for cyclohexylmethyl 2-fluoropyridine-3-carboxylate?
The canonical SMILES for cyclohexylmethyl 2-fluoropyridine-3-carboxylate is O=C(OCC1CCCCC1)c1cccnc1F.
What is the InChIKey of cyclohexylmethyl 2-fluoropyridine-3-carboxylate?
The InChIKey is IYYZZSGCVCIALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c14-12-11(7-4-8-15-12)13(16)17-9-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2.
What are the key properties of cyclohexylmethyl 2-fluoropyridine-3-carboxylate?
cyclohexylmethyl 2-fluoropyridine-3-carboxylate has a molecular weight of 237.27 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 2-fluoropyridine-3-carboxylate is sourced from PubChem (CID 107271838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).