1-phenylethyl 2,3-difluoropyridine-4-carboxylate

C14H11F2NO2 — CID 105391823

IUPAC1-phenylethyl 2,3-difluoropyridine-4-carboxylate
SMILESCC(OC(=O)c1ccnc(F)c1F)c1ccccc1
InChIInChI=1S/C14H11F2NO2/c1-9(10-5-3-2-4-6-10)19-14(18)11-7-8-17-13(16)12(11)15/h2-9H,1H3
InChIKeyUILHHNMNNSHGOH-UHFFFAOYSA-N
MW263.24 g/mol
LogP3.28
Rot. Bonds3

About 1-phenylethyl 2,3-difluoropyridine-4-carboxylate

1-phenylethyl 2,3-difluoropyridine-4-carboxylate (PubChem CID 105391823) has the molecular formula C14H11F2NO2 and a molecular weight of 263.24 g/mol. Its IUPAC name is 1-phenylethyl 2,3-difluoropyridine-4-carboxylate.

Molecular Properties

Compound Name1-phenylethyl 2,3-difluoropyridine-4-carboxylate
PubChem CID105391823
Molecular FormulaC14H11F2NO2
Molecular Weight263.24 g/mol
Exact Mass263.08
IUPAC Name1-phenylethyl 2,3-difluoropyridine-4-carboxylate
SMILESCC(OC(=O)c1ccnc(F)c1F)c1ccccc1
InChIInChI=1S/C14H11F2NO2/c1-9(10-5-3-2-4-6-10)19-14(18)11-7-8-17-13(16)12(11)15/h2-9H,1H3
InChIKeyUILHHNMNNSHGOH-UHFFFAOYSA-N
XLogP3.28
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 53.28
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

1-phenylethyl 2,3-difluorobenzoate
CID 62865632
1-phenylethyl benzoate
CID 174857426
[(1R)-1-(4-fluorophenyl)ethyl] 2-phenoxypyridine-3-carboxylate
CID 30925633
1-phenylethyl 6-fluoropyridine-2-carboxylate
CID 115498889
[(1S)-1-(4-fluorophenyl)ethyl] 2-hydroxybenzoate
CID 7890575
2-methylpentyl 2,3-difluoropyridine-4-carboxylate
CID 103285945
[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate
CID 67736899
methyl 2-fluoro-3-methylpyridine-4-carboxylate
CID 118989256
4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
CID 139796001
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
2,3-difluoro-N-[1-(2-fluorophenyl)ethyl]pyridine-4-carboxamide
CID 105380534
1-phenylethyl 2-(2-fluorophenyl)-2-oxoacetate
CID 122376658

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 2,3-difluoropyridine-4-carboxylate?
The IUPAC name of 1-phenylethyl 2,3-difluoropyridine-4-carboxylate (CID 105391823) is 1-phenylethyl 2,3-difluoropyridine-4-carboxylate.
What is the SMILES notation for 1-phenylethyl 2,3-difluoropyridine-4-carboxylate?
The canonical SMILES for 1-phenylethyl 2,3-difluoropyridine-4-carboxylate is CC(OC(=O)c1ccnc(F)c1F)c1ccccc1.
What is the InChIKey of 1-phenylethyl 2,3-difluoropyridine-4-carboxylate?
The InChIKey is UILHHNMNNSHGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO2/c1-9(10-5-3-2-4-6-10)19-14(18)11-7-8-17-13(16)12(11)15/h2-9H,1H3.
What are the key properties of 1-phenylethyl 2,3-difluoropyridine-4-carboxylate?
1-phenylethyl 2,3-difluoropyridine-4-carboxylate has a molecular weight of 263.24 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 2,3-difluoropyridine-4-carboxylate is sourced from PubChem (CID 105391823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).