propan-2-yl 6-bromo-5-(fluoromethyl)pyridine-3-carboxylate

C10H11BrFNO2 — CID 142742824

IUPACpropan-2-yl 6-bromo-5-(fluoromethyl)pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cnc(Br)c(CF)c1
InChIInChI=1S/C10H11BrFNO2/c1-6(2)15-10(14)8-3-7(4-12)9(11)13-5-8/h3,5-6H,4H2,1-2H3
InChIKeyHYKDGAVQXMWVGD-UHFFFAOYSA-N
MW276.11 g/mol
LogP2.88
Rot. Bonds3

About propan-2-yl 6-bromo-5-(fluoromethyl)pyridine-3-carboxylate

propan-2-yl 6-bromo-5-(fluoromethyl)pyridine-3-carboxylate (PubChem CID 142742824) has the molecular formula C10H11BrFNO2 and a molecular weight of 276.11 g/mol. Its IUPAC name is propan-2-yl 6-bromo-5-(fluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-bromo-5-(fluoromethyl)pyridine-3-carboxylate
PubChem CID142742824
Molecular FormulaC10H11BrFNO2
Molecular Weight276.11 g/mol
Exact Mass275.00
IUPAC Namepropan-2-yl 6-bromo-5-(fluoromethyl)pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cnc(Br)c(CF)c1
InChIInChI=1S/C10H11BrFNO2/c1-6(2)15-10(14)8-3-7(4-12)9(11)13-5-8/h3,5-6H,4H2,1-2H3
InChIKeyHYKDGAVQXMWVGD-UHFFFAOYSA-N
XLogP2.88
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.11
LogP ≤ 52.88
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

Methyl Nicotinate
CID 7151
Ethyl Nicotinate
CID 69188
2-Butoxyethyl 3-pyridinecarboxylate
CID 14866
Hexyl nicotinate
CID 90202
Isopropyl nicotinate
CID 68379
Butyl nicotinate
CID 81353
Nicametate
CID 71650
5-Bromonicotinic acid
CID 88707
Methyl 5-bromopyridine-3-carboxylate
CID 699336
(Tetrahydro-2-furanyl)methyl 3-pyridinecarboxylate
CID 6260
Octyl nicotinate
CID 96462
Nicotinic acid, pentyl ester
CID 348507

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-bromo-5-(fluoromethyl)pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 6-bromo-5-(fluoromethyl)pyridine-3-carboxylate (CID 142742824) is propan-2-yl 6-bromo-5-(fluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 6-bromo-5-(fluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 6-bromo-5-(fluoromethyl)pyridine-3-carboxylate is CC(C)OC(=O)c1cnc(Br)c(CF)c1.
What is the InChIKey of propan-2-yl 6-bromo-5-(fluoromethyl)pyridine-3-carboxylate?
The InChIKey is HYKDGAVQXMWVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO2/c1-6(2)15-10(14)8-3-7(4-12)9(11)13-5-8/h3,5-6H,4H2,1-2H3.
What are the key properties of propan-2-yl 6-bromo-5-(fluoromethyl)pyridine-3-carboxylate?
propan-2-yl 6-bromo-5-(fluoromethyl)pyridine-3-carboxylate has a molecular weight of 276.11 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-bromo-5-(fluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 142742824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).