benzyl 2-fluoro-3-phenylazirine-2-carboxylate

C16H12FNO2 — CID 146169172

IUPACbenzyl 2-fluoro-3-phenylazirine-2-carboxylate
SMILESO=C(OCc1ccccc1)C1(F)N=C1c1ccccc1
InChIInChI=1S/C16H12FNO2/c17-16(14(18-16)13-9-5-2-6-10-13)15(19)20-11-12-7-3-1-4-8-12/h1-10H,11H2
InChIKeyWDODYJRALYBRPU-UHFFFAOYSA-N
MW269.27 g/mol
LogP2.90
Rot. Bonds4

About benzyl 2-fluoro-3-phenylazirine-2-carboxylate

benzyl 2-fluoro-3-phenylazirine-2-carboxylate (PubChem CID 146169172) has the molecular formula C16H12FNO2 and a molecular weight of 269.27 g/mol. Its IUPAC name is benzyl 2-fluoro-3-phenylazirine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 2-fluoro-3-phenylazirine-2-carboxylate
PubChem CID146169172
Molecular FormulaC16H12FNO2
Molecular Weight269.27 g/mol
Exact Mass269.09
IUPAC Namebenzyl 2-fluoro-3-phenylazirine-2-carboxylate
SMILESO=C(OCc1ccccc1)C1(F)N=C1c1ccccc1
InChIInChI=1S/C16H12FNO2/c17-16(14(18-16)13-9-5-2-6-10-13)15(19)20-11-12-7-3-1-4-8-12/h1-10H,11H2
InChIKeyWDODYJRALYBRPU-UHFFFAOYSA-N
XLogP2.90
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

benzyl (4S)-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 132551094
(2-fluoro-3-phenylazirin-2-yl)-pyrrolidin-1-ylmethanone
CID 146169171
benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
CID 171991539
CID 174906307
CID 174906307
2-phenylmethoxyprop-2-enoic acid
CID 14954752
benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate
CID 130249482
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
benzyl carbamate;heptahydrochloride
CID 141351835
benzyl carbonochloridate
CID 10387
benzyl acetate
CID 8785
benzyl 3-phenylquinoxaline-2-carboxylate
CID 132508697
(4-phenylphenyl)methyl carbamate
CID 123751479

Frequently Asked Questions

What is the IUPAC name of benzyl 2-fluoro-3-phenylazirine-2-carboxylate?
The IUPAC name of benzyl 2-fluoro-3-phenylazirine-2-carboxylate (CID 146169172) is benzyl 2-fluoro-3-phenylazirine-2-carboxylate.
What is the SMILES notation for benzyl 2-fluoro-3-phenylazirine-2-carboxylate?
The canonical SMILES for benzyl 2-fluoro-3-phenylazirine-2-carboxylate is O=C(OCc1ccccc1)C1(F)N=C1c1ccccc1.
What is the InChIKey of benzyl 2-fluoro-3-phenylazirine-2-carboxylate?
The InChIKey is WDODYJRALYBRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2/c17-16(14(18-16)13-9-5-2-6-10-13)15(19)20-11-12-7-3-1-4-8-12/h1-10H,11H2.
What are the key properties of benzyl 2-fluoro-3-phenylazirine-2-carboxylate?
benzyl 2-fluoro-3-phenylazirine-2-carboxylate has a molecular weight of 269.27 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-fluoro-3-phenylazirine-2-carboxylate is sourced from PubChem (CID 146169172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).